butylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene

C184H250F5N3O3S — CID 158421842

IUPACbutylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene
SMILESC/C=C/c1ccc(-c2ccccc2)cc1.C/C=C/c1ccccc1.CCCCCCCCCCCc1ccccc1.CCCCCCCCc1ccccc1.CCCCCCc1ccccc1.CCCCc1ccccc1.CCCN1CCCCC1.CCCc1ccc(-c2ccccc2)cc1.CCCc1ccc(C(F)(F)F)cc1.CCCc1ccc(CC(C)C)cc1.CCCc1ccc(F)cc1.CCCc1ccc(OC)cc1.CCCc1ccccc1.CCCc1cccnc1.CCOc1c(C)cccc1C.CCOc1ccc(F)cc1.CCSc1cccnc1
InChIInChI=1S/C17H28.C15H16.C15H14.C14H22.C13H20.C12H18.C10H11F3.2C10H14O.C10H14.C9H11F.C9H12.C9H10.C8H9FO.C8H17N.C8H11N.C7H9NS/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17;2*1-2-6-13-9-11-15(12-10-13)14-7-4-3-5-8-14;1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;1-4-5-12-6-8-13(9-7-12)10-11(2)3;1-2-3-4-6-9-12-10-7-5-8-11-12;1-2-3-8-4-6-9(7-5-8)10(11,12)13;1-4-11-10-8(2)6-5-7-9(10)3;1-3-4-9-5-7-10(11-2)8-6-9;1-2-3-7-10-8-5-4-6-9-10;1-2-3-8-4-6-9(10)7-5-8;2*1-2-6-9-7-4-3-5-8-9;1-2-10-8-5-3-7(9)4-6-8;1-2-6-9-7-4-3-5-8-9;1-2-4-8-5-3-6-9-7-8;1-2-9-7-4-3-5-8-6-7/h10,12-13,15-16H,2-9,11,14H2,1H3;3-5,7-12H,2,6H2,1H3;2-12H,1H3;7,9-10,12-13H,2-6,8,11H2,1H3;6-9,11H,4-5,10H2,1-3H3;5,7-8,10-11H,2-4,6,9H2,1H3;4-7H,2-3H2,1H3;5-7H,4H2,1-3H3;5-8H,3-4H2,1-2H3;4-6,8-9H,2-3,7H2,1H3;4-7H,2-3H2,1H3;3-5,7-8H,2,6H2,1H3;2-8H,1H3;3-6H,2H2,1H3;2-8H2,1H3;3,5-7H,2,4H2,1H3;3-6H,2H2,1H3/b;;6-2+;;;;;;;;;;6-2+;;;;
InChIKeyHAOSJCSQFGKVOZ-ASRBFPCHSA-N
MW2679.10 g/mol
LogP55.20
Rot. Bonds54

About butylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene

butylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene (PubChem CID 158421842) has the molecular formula C184H250F5N3O3S and a molecular weight of 2679.10 g/mol. Its IUPAC name is butylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene.

Molecular Properties

Compound Namebutylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene
PubChem CID158421842
Molecular FormulaC184H250F5N3O3S
Molecular Weight2679.10 g/mol
Exact Mass2676.91
IUPAC Namebutylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene
SMILESC/C=C/c1ccc(-c2ccccc2)cc1.C/C=C/c1ccccc1.CCCCCCCCCCCc1ccccc1.CCCCCCCCc1ccccc1.CCCCCCc1ccccc1.CCCCc1ccccc1.CCCN1CCCCC1.CCCc1ccc(-c2ccccc2)cc1.CCCc1ccc(C(F)(F)F)cc1.CCCc1ccc(CC(C)C)cc1.CCCc1ccc(F)cc1.CCCc1ccc(OC)cc1.CCCc1ccccc1.CCCc1cccnc1.CCOc1c(C)cccc1C.CCOc1ccc(F)cc1.CCSc1cccnc1
InChIInChI=1S/C17H28.C15H16.C15H14.C14H22.C13H20.C12H18.C10H11F3.2C10H14O.C10H14.C9H11F.C9H12.C9H10.C8H9FO.C8H17N.C8H11N.C7H9NS/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17;2*1-2-6-13-9-11-15(12-10-13)14-7-4-3-5-8-14;1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;1-4-5-12-6-8-13(9-7-12)10-11(2)3;1-2-3-4-6-9-12-10-7-5-8-11-12;1-2-3-8-4-6-9(7-5-8)10(11,12)13;1-4-11-10-8(2)6-5-7-9(10)3;1-3-4-9-5-7-10(11-2)8-6-9;1-2-3-7-10-8-5-4-6-9-10;1-2-3-8-4-6-9(10)7-5-8;2*1-2-6-9-7-4-3-5-8-9;1-2-10-8-5-3-7(9)4-6-8;1-2-6-9-7-4-3-5-8-9;1-2-4-8-5-3-6-9-7-8;1-2-9-7-4-3-5-8-6-7/h10,12-13,15-16H,2-9,11,14H2,1H3;3-5,7-12H,2,6H2,1H3;2-12H,1H3;7,9-10,12-13H,2-6,8,11H2,1H3;6-9,11H,4-5,10H2,1-3H3;5,7-8,10-11H,2-4,6,9H2,1H3;4-7H,2-3H2,1H3;5-7H,4H2,1-3H3;5-8H,3-4H2,1-2H3;4-6,8-9H,2-3,7H2,1H3;4-7H,2-3H2,1H3;3-5,7-8H,2,6H2,1H3;2-8H,1H3;3-6H,2H2,1H3;2-8H2,1H3;3,5-7H,2,4H2,1H3;3-6H,2H2,1H3/b;;6-2+;;;;;;;;;;6-2+;;;;
InChIKeyHAOSJCSQFGKVOZ-ASRBFPCHSA-N
XLogP55.20
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds54
Heavy Atoms196
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002679.10
LogP ≤ 555.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene with MolForge

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Launch Full Analysis

Related Compounds

4-[5-[2-Methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride
CID 15951591
4-[5-[2-Methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline
CID 15951592
2-[4-[4-[(4-Ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383315
5-[3-[(4-Butoxyphenyl)methyl]-2-(4-ethoxyphenyl)-1,5-bis(6-fluoro-3-pyridinyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-fluoropyridine
CID 67924038
5-[3-[4-(4-Butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine
CID 67924046
5-[1-(4-Ethylcyclohexyl)-4-(6-fluoro-3-pyridinyl)-3-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine
CID 67947718
{4-[3,3-Bis-(4-pyridin-3-yl-phenyl)-allylsulfanyl]-2-trifluoromethyl-phenoxy}-acetic acid ethyl ester
CID 69620630
Ethyl 2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]phenoxy]-3,3,3-trifluoropropanoate
CID 69777918
3-[3-Fluoro-4-[[2-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]pyridin-3-yl]phenyl]methylsulfonylmethyl]phenyl]-4-[4-(trifluoromethoxy)phenyl]pyridine
CID 88033231
3-[3-Fluoro-4-[[2-fluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridin-3-yl]phenyl]methylsulfonylmethyl]phenyl]-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine
CID 88033261
2-[3-Fluoro-4-[[2-fluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]pyridin-2-yl]phenyl]methylsulfonylmethyl]phenyl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine
CID 88033645
3-[3-Fluoro-4-[[2-fluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridin-3-yl]phenyl]methylsulfonylmethyl]phenyl]-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine
CID 88034372

Frequently Asked Questions

What is the IUPAC name of butylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene?
The IUPAC name of butylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene (CID 158421842) is butylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene.
What is the SMILES notation for butylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene?
The canonical SMILES for butylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene is C/C=C/c1ccc(-c2ccccc2)cc1.C/C=C/c1ccccc1.CCCCCCCCCCCc1ccccc1.CCCCCCCCc1ccccc1.CCCCCCc1ccccc1.CCCCc1ccccc1.CCCN1CCCCC1.CCCc1ccc(-c2ccccc2)cc1.CCCc1ccc(C(F)(F)F)cc1.CCCc1ccc(CC(C)C)cc1.CCCc1ccc(F)cc1.CCCc1ccc(OC)cc1.CCCc1ccccc1.CCCc1cccnc1.CCOc1c(C)cccc1C.CCOc1ccc(F)cc1.CCSc1cccnc1.
What is the InChIKey of butylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene?
The InChIKey is HAOSJCSQFGKVOZ-ASRBFPCHSA-N. The full InChI is InChI=1S/C17H28.C15H16.C15H14.C14H22.C13H20.C12H18.C10H11F3.2C10H14O.C10H14.C9H11F.C9H12.C9H10.C8H9FO.C8H17N.C8H11N.C7H9NS/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17;2*1-2-6-13-9-11-15(12-10-13)14-7-4-3-5-8-14;1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;1-4-5-12-6-8-13(9-7-12)10-11(2)3;1-2-3-4-6-9-12-10-7-5-8-11-12;1-2-3-8-4-6-9(7-5-8)10(11,12)13;1-4-11-10-8(2)6-5-7-9(10)3;1-3-4-9-5-7-10(11-2)8-6-9;1-2-3-7-10-8-5-4-6-9-10;1-2-3-8-4-6-9(10)7-5-8;2*1-2-6-9-7-4-3-5-8-9;1-2-10-8-5-3-7(9)4-6-8;1-2-6-9-7-4-3-5-8-9;1-2-4-8-5-3-6-9-7-8;1-2-9-7-4-3-5-8-6-7/h10,12-13,15-16H,2-9,11,14H2,1H3;3-5,7-12H,2,6H2,1H3;2-12H,1H3;7,9-10,12-13H,2-6,8,11H2,1H3;6-9,11H,4-5,10H2,1-3H3;5,7-8,10-11H,2-4,6,9H2,1H3;4-7H,2-3H2,1H3;5-7H,4H2,1-3H3;5-8H,3-4H2,1-2H3;4-6,8-9H,2-3,7H2,1H3;4-7H,2-3H2,1H3;3-5,7-8H,2,6H2,1H3;2-8H,1H3;3-6H,2H2,1H3;2-8H2,1H3;3,5-7H,2,4H2,1H3;3-6H,2H2,1H3/b;;6-2+;;;;;;;;;;6-2+;;;;.
What are the key properties of butylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene?
butylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene has a molecular weight of 2679.10 g/mol, XLogP of 55.20, 54 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene is sourced from PubChem (CID 158421842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).