3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene

C30H39F3O — CID 58953282

IUPAC3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene
SMILESCCCCCC1CCC(CC/C=C/c2ccc(-c3ccc(OCC)cc3)c(F)c2C(F)F)CC1
InChIInChI=1S/C30H39F3O/c1-3-5-6-9-22-12-14-23(15-13-22)10-7-8-11-25-18-21-27(29(31)28(25)30(32)33)24-16-19-26(20-17-24)34-4-2/h8,11,16-23,30H,3-7,9-10,12-15H2,1-2H3/b11-8+
InChIKeyFDVSZIGNLIWCDH-DHZHZOJOSA-N
MW472.64 g/mol
LogP10.01
Rot. Bonds12

About 3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene

3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene (PubChem CID 58953282) has the molecular formula C30H39F3O and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene
PubChem CID58953282
Molecular FormulaC30H39F3O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC Name3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene
SMILESCCCCCC1CCC(CC/C=C/c2ccc(-c3ccc(OCC)cc3)c(F)c2C(F)F)CC1
InChIInChI=1S/C30H39F3O/c1-3-5-6-9-22-12-14-23(15-13-22)10-7-8-11-25-18-21-27(29(31)28(25)30(32)33)24-16-19-26(20-17-24)34-4-2/h8,11,16-23,30H,3-7,9-10,12-15H2,1-2H3/b11-8+
InChIKeyFDVSZIGNLIWCDH-DHZHZOJOSA-N
XLogP10.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 58953294
1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 121459298
1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 67901195
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
CID 118886183
1-[(4-butylcyclohexyl)methoxy]-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19103772
1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene
CID 67895843
1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene
CID 67731026
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 19767216
1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 77343618
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene
CID 121460141

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene?
The IUPAC name of 3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene (CID 58953282) is 3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene.
What is the SMILES notation for 3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene?
The canonical SMILES for 3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene is CCCCCC1CCC(CC/C=C/c2ccc(-c3ccc(OCC)cc3)c(F)c2C(F)F)CC1.
What is the InChIKey of 3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene?
The InChIKey is FDVSZIGNLIWCDH-DHZHZOJOSA-N. The full InChI is InChI=1S/C30H39F3O/c1-3-5-6-9-22-12-14-23(15-13-22)10-7-8-11-25-18-21-27(29(31)28(25)30(32)33)24-16-19-26(20-17-24)34-4-2/h8,11,16-23,30H,3-7,9-10,12-15H2,1-2H3/b11-8+.
What are the key properties of 3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene?
3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene has a molecular weight of 472.64 g/mol, XLogP of 10.01, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(4-ethoxyphenyl)-2-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]benzene is sourced from PubChem (CID 58953282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).