1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene

C33H38ClF — CID 59257363

IUPAC1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene
SMILESCCCCCC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCC)c(F)c4Cl)cc3)cc2)CC1
InChIInChI=1S/C33H38ClF/c1-3-5-7-8-24-10-12-25(13-11-24)26-14-16-27(17-15-26)28-18-20-29(21-19-28)31-23-22-30(9-6-4-2)33(35)32(31)34/h12,14-24H,3-11,13H2,1-2H3
InChIKeyOXFMAOBRXUDKEX-UHFFFAOYSA-N
MW489.12 g/mol
LogP10.92
Rot. Bonds10

About 1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene

1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene (PubChem CID 59257363) has the molecular formula C33H38ClF and a molecular weight of 489.12 g/mol. Its IUPAC name is 1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene
PubChem CID59257363
Molecular FormulaC33H38ClF
Molecular Weight489.12 g/mol
Exact Mass488.26
IUPAC Name1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene
SMILESCCCCCC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCC)c(F)c4Cl)cc3)cc2)CC1
InChIInChI=1S/C33H38ClF/c1-3-5-7-8-24-10-12-25(13-11-24)26-14-16-27(17-15-26)28-18-20-29(21-19-28)31-23-22-30(9-6-4-2)33(35)32(31)34/h12,14-24H,3-11,13H2,1-2H3
InChIKeyOXFMAOBRXUDKEX-UHFFFAOYSA-N
XLogP10.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.12
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257379
2-chloro-1-[4-(4-ethylcyclohexen-1-yl)phenyl]-3-fluoro-4-propylbenzene
CID 59257271
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
2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
CID 67731546
1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
CID 59257425
3-chloro-2-fluoro-1-(4-methoxyphenyl)-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257432
2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene
CID 59256977
3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene
CID 59257383
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
2-chloro-3-fluoro-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propylbenzene
CID 59257044

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene?
The IUPAC name of 1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene (CID 59257363) is 1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene.
What is the SMILES notation for 1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene?
The canonical SMILES for 1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene is CCCCCC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCC)c(F)c4Cl)cc3)cc2)CC1.
What is the InChIKey of 1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene?
The InChIKey is OXFMAOBRXUDKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClF/c1-3-5-7-8-24-10-12-25(13-11-24)26-14-16-27(17-15-26)28-18-20-29(21-19-28)31-23-22-30(9-6-4-2)33(35)32(31)34/h12,14-24H,3-11,13H2,1-2H3.
What are the key properties of 1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene?
1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene has a molecular weight of 489.12 g/mol, XLogP of 10.92, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene is sourced from PubChem (CID 59257363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).