1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone

C32H45FO — CID 18609833

IUPAC1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone
SMILESCCCCCCCC1CCC(CC(=O)c2ccc(-c3ccc(CC(C)CC)cc3F)cc2)CC1
InChIInChI=1S/C32H45FO/c1-4-6-7-8-9-10-25-11-13-26(14-12-25)23-32(34)29-18-16-28(17-19-29)30-20-15-27(22-31(30)33)21-24(3)5-2/h15-20,22,24-26H,4-14,21,23H2,1-3H3
InChIKeyDUIRJSKQHQTETN-UHFFFAOYSA-N
MW464.71 g/mol
LogP9.82
Rot. Bonds13

About 1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone

1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone (PubChem CID 18609833) has the molecular formula C32H45FO and a molecular weight of 464.71 g/mol. Its IUPAC name is 1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone
PubChem CID18609833
Molecular FormulaC32H45FO
Molecular Weight464.71 g/mol
Exact Mass464.35
IUPAC Name1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone
SMILESCCCCCCCC1CCC(CC(=O)c2ccc(-c3ccc(CC(C)CC)cc3F)cc2)CC1
InChIInChI=1S/C32H45FO/c1-4-6-7-8-9-10-25-11-13-26(14-12-25)23-32(34)29-18-16-28(17-19-29)30-20-15-27(22-31(30)33)21-24(3)5-2/h15-20,22,24-26H,4-14,21,23H2,1-3H3
InChIKeyDUIRJSKQHQTETN-UHFFFAOYSA-N
XLogP9.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.71
LogP ≤ 59.82
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

1-(4-ethylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzene
CID 139708745
2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone
CID 70444561
4-[2-(4-butylcyclohexyl)propyl]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 139708964
2-fluoro-1-(3-fluorophenyl)-4-[2-(4-pentylcyclohexyl)propyl]benzene
CID 139708948
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67912833
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54097147
N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide
CID 134245530
4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid
CID 70366354
1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 57113325
[4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54007754
(4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate
CID 22080091
(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate
CID 18596409

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone?
The IUPAC name of 1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone (CID 18609833) is 1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone.
What is the SMILES notation for 1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone?
The canonical SMILES for 1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone is CCCCCCCC1CCC(CC(=O)c2ccc(-c3ccc(CC(C)CC)cc3F)cc2)CC1.
What is the InChIKey of 1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone?
The InChIKey is DUIRJSKQHQTETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FO/c1-4-6-7-8-9-10-25-11-13-26(14-12-25)23-32(34)29-18-16-28(17-19-29)30-20-15-27(22-31(30)33)21-24(3)5-2/h15-20,22,24-26H,4-14,21,23H2,1-3H3.
What are the key properties of 1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone?
1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone has a molecular weight of 464.71 g/mol, XLogP of 9.82, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone is sourced from PubChem (CID 18609833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).