2-(4-butyl-3-fluorophenyl)-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone

C27H39FO — CID 57304904

IUPAC2-(4-butyl-3-fluorophenyl)-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone
SMILESCCCCc1ccc(CC(=O)C2=CCC(C3CCC(CCC)CC3)CC2)cc1F
InChIInChI=1S/C27H39FO/c1-3-5-7-24-13-10-21(18-26(24)28)19-27(29)25-16-14-23(15-17-25)22-11-8-20(6-4-2)9-12-22/h10,13,16,18,20,22-23H,3-9,11-12,14-15,17,19H2,1-2H3
InChIKeyGHHZQOXAPMJUTC-UHFFFAOYSA-N
MW398.61 g/mol
LogP7.61
Rot. Bonds9

About 2-(4-butyl-3-fluorophenyl)-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone

2-(4-butyl-3-fluorophenyl)-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone (PubChem CID 57304904) has the molecular formula C27H39FO and a molecular weight of 398.61 g/mol. Its IUPAC name is 2-(4-butyl-3-fluorophenyl)-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-butyl-3-fluorophenyl)-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone
PubChem CID57304904
Molecular FormulaC27H39FO
Molecular Weight398.61 g/mol
Exact Mass398.30
IUPAC Name2-(4-butyl-3-fluorophenyl)-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone
SMILESCCCCc1ccc(CC(=O)C2=CCC(C3CCC(CCC)CC3)CC2)cc1F
InChIInChI=1S/C27H39FO/c1-3-5-7-24-13-10-21(18-26(24)28)19-27(29)25-16-14-23(15-17-25)22-11-8-20(6-4-2)9-12-22/h10,13,16,18,20,22-23H,3-9,11-12,14-15,17,19H2,1-2H3
InChIKeyGHHZQOXAPMJUTC-UHFFFAOYSA-N
XLogP7.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-butyl-4-[2-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]ethyl]-2-fluorobenzene
CID 19988165
1-butyl-4-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluorobenzene
CID 19987957
1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988273
2-fluoro-1-[2-[2-[2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]ethoxy]ethyl]-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene
CID 140976267
2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene
CID 19988191
[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 54337985
2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene
CID 18647719
1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988281
1-(3-fluoro-2,4-dimethylphenyl)-2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone
CID 118283710
2-fluoro-4-[4-(2-fluoroethyl)phenyl]-1-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 21265276
4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene
CID 19987960
1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 601618

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-3-fluorophenyl)-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone?
The IUPAC name of 2-(4-butyl-3-fluorophenyl)-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone (CID 57304904) is 2-(4-butyl-3-fluorophenyl)-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone.
What is the SMILES notation for 2-(4-butyl-3-fluorophenyl)-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone?
The canonical SMILES for 2-(4-butyl-3-fluorophenyl)-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone is CCCCc1ccc(CC(=O)C2=CCC(C3CCC(CCC)CC3)CC2)cc1F.
What is the InChIKey of 2-(4-butyl-3-fluorophenyl)-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone?
The InChIKey is GHHZQOXAPMJUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FO/c1-3-5-7-24-13-10-21(18-26(24)28)19-27(29)25-16-14-23(15-17-25)22-11-8-20(6-4-2)9-12-22/h10,13,16,18,20,22-23H,3-9,11-12,14-15,17,19H2,1-2H3.
What are the key properties of 2-(4-butyl-3-fluorophenyl)-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone?
2-(4-butyl-3-fluorophenyl)-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone has a molecular weight of 398.61 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-3-fluorophenyl)-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethanone is sourced from PubChem (CID 57304904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).