1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one

C33H51FO — CID 118283767

IUPAC1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
SMILESCCCCCC1CCC(C2CCC(C3CCC(c4ccc(C(=O)CC)c(C)c4F)CC3)CC2)CC1
InChIInChI=1S/C33H51FO/c1-4-6-7-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-17-19-29(20-18-28)31-22-21-30(32(35)5-2)23(3)33(31)34/h21-22,24-29H,4-20H2,1-3H3
InChIKeyWUKJYMJOGIUXQQ-UHFFFAOYSA-N
MW482.77 g/mol
LogP10.19
Rot. Bonds9

About 1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one

1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one (PubChem CID 118283767) has the molecular formula C33H51FO and a molecular weight of 482.77 g/mol. Its IUPAC name is 1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
PubChem CID118283767
Molecular FormulaC33H51FO
Molecular Weight482.77 g/mol
Exact Mass482.39
IUPAC Name1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
SMILESCCCCCC1CCC(C2CCC(C3CCC(c4ccc(C(=O)CC)c(C)c4F)CC3)CC2)CC1
InChIInChI=1S/C33H51FO/c1-4-6-7-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-17-19-29(20-18-28)31-22-21-30(32(35)5-2)23(3)33(31)34/h21-22,24-29H,4-20H2,1-3H3
InChIKeyWUKJYMJOGIUXQQ-UHFFFAOYSA-N
XLogP10.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.77
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one with MolForge

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Related Compounds

1-[3-fluoro-2-hydroxy-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]propan-1-one
CID 58942520
1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118287285
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410732
1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331721
1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one
CID 131991209
2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile
CID 14548547
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
3-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol
CID 142282401
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868521

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one?
The IUPAC name of 1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one (CID 118283767) is 1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one?
The canonical SMILES for 1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one is CCCCCC1CCC(C2CCC(C3CCC(c4ccc(C(=O)CC)c(C)c4F)CC3)CC2)CC1.
What is the InChIKey of 1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one?
The InChIKey is WUKJYMJOGIUXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51FO/c1-4-6-7-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-17-19-29(20-18-28)31-22-21-30(32(35)5-2)23(3)33(31)34/h21-22,24-29H,4-20H2,1-3H3.
What are the key properties of 1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one?
1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one has a molecular weight of 482.77 g/mol, XLogP of 10.19, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one is sourced from PubChem (CID 118283767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).