3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene

C25H30ClF — CID 59257383

IUPAC3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2ccc(C3=CCC(CC)CC3)c(F)c2Cl)cc1
InChIInChI=1S/C25H30ClF/c1-3-5-6-7-19-10-14-20(15-11-19)22-16-17-23(25(27)24(22)26)21-12-8-18(4-2)9-13-21/h10-12,14-18H,3-9,13H2,1-2H3
InChIKeyPVKUCCUZWBEUSM-UHFFFAOYSA-N
MW384.97 g/mol
LogP8.47
Rot. Bonds7

About 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene

3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene (PubChem CID 59257383) has the molecular formula C25H30ClF and a molecular weight of 384.97 g/mol. Its IUPAC name is 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene.

Molecular Properties

Compound Name3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene
PubChem CID59257383
Molecular FormulaC25H30ClF
Molecular Weight384.97 g/mol
Exact Mass384.20
IUPAC Name3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2ccc(C3=CCC(CC)CC3)c(F)c2Cl)cc1
InChIInChI=1S/C25H30ClF/c1-3-5-6-7-19-10-14-20(15-11-19)22-16-17-23(25(27)24(22)26)21-12-8-18(4-2)9-13-21/h10-12,14-18H,3-9,13H2,1-2H3
InChIKeyPVKUCCUZWBEUSM-UHFFFAOYSA-N
XLogP8.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.97
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene
CID 59257123
1-(4-ethylcyclohexen-1-yl)-4-heptylbenzene
CID 54014860
2-chloro-1-[4-(4-ethylcyclohexen-1-yl)phenyl]-3-fluoro-4-propylbenzene
CID 59257271
1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 59257363
1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene
CID 59257436
1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67731907
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 67731873
3-chloro-2-fluoro-1-(4-methoxyphenyl)-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257432
1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257379
1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene
CID 59257200
1-(4-butylcyclohexen-1-yl)-4-hexylbenzene
CID 54268995
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene
CID 67732059

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene?
The IUPAC name of 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene (CID 59257383) is 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene.
What is the SMILES notation for 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene?
The canonical SMILES for 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene is CCCCCc1ccc(-c2ccc(C3=CCC(CC)CC3)c(F)c2Cl)cc1.
What is the InChIKey of 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene?
The InChIKey is PVKUCCUZWBEUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF/c1-3-5-6-7-19-10-14-20(15-11-19)22-16-17-23(25(27)24(22)26)21-12-8-18(4-2)9-13-21/h10-12,14-18H,3-9,13H2,1-2H3.
What are the key properties of 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene?
3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene has a molecular weight of 384.97 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene is sourced from PubChem (CID 59257383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).