3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene

C31H32ClF — CID 59257123

IUPAC3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene
SMILESC/C=C/CCc1ccc(-c2ccc(-c3ccc(C4=CCC(CC)CC4)c(F)c3Cl)cc2)cc1
InChIInChI=1S/C31H32ClF/c1-3-5-6-7-23-10-12-24(13-11-23)25-16-18-26(19-17-25)28-20-21-29(31(33)30(28)32)27-14-8-22(4-2)9-15-27/h3,5,10-14,16-22H,4,6-9,15H2,1-2H3/b5-3+
InChIKeyDTKZPPGSAZVKBP-HWKANZROSA-N
MW459.05 g/mol
LogP9.92
Rot. Bonds7

About 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene

3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene (PubChem CID 59257123) has the molecular formula C31H32ClF and a molecular weight of 459.05 g/mol. Its IUPAC name is 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene.

Molecular Properties

Compound Name3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene
PubChem CID59257123
Molecular FormulaC31H32ClF
Molecular Weight459.05 g/mol
Exact Mass458.22
IUPAC Name3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene
SMILESC/C=C/CCc1ccc(-c2ccc(-c3ccc(C4=CCC(CC)CC4)c(F)c3Cl)cc2)cc1
InChIInChI=1S/C31H32ClF/c1-3-5-6-7-23-10-12-24(13-11-23)25-16-18-26(19-17-25)28-20-21-29(31(33)30(28)32)27-14-8-22(4-2)9-15-27/h3,5,10-14,16-22H,4,6-9,15H2,1-2H3/b5-3+
InChIKeyDTKZPPGSAZVKBP-HWKANZROSA-N
XLogP9.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.05
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene
CID 59257383
1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene
CID 59257436
2-chloro-1-[4-(4-ethylcyclohexen-1-yl)phenyl]-3-fluoro-4-propylbenzene
CID 59257271
2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene
CID 59257118
1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
CID 59257425
3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene
CID 59256967
1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene
CID 67732093
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
CID 67732009
1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene
CID 76631767
1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 59257363
3-chloro-1-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluoro-4-[(E)-pent-3-enyl]benzene
CID 89022910
3-chloro-1-ethoxy-4-(4-ethylcyclohexen-1-yl)-2-fluorobenzene
CID 59257307

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene?
The IUPAC name of 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene (CID 59257123) is 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene.
What is the SMILES notation for 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene?
The canonical SMILES for 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene is C/C=C/CCc1ccc(-c2ccc(-c3ccc(C4=CCC(CC)CC4)c(F)c3Cl)cc2)cc1.
What is the InChIKey of 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene?
The InChIKey is DTKZPPGSAZVKBP-HWKANZROSA-N. The full InChI is InChI=1S/C31H32ClF/c1-3-5-6-7-23-10-12-24(13-11-23)25-16-18-26(19-17-25)28-20-21-29(31(33)30(28)32)27-14-8-22(4-2)9-15-27/h3,5,10-14,16-22H,4,6-9,15H2,1-2H3/b5-3+.
What are the key properties of 3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene?
3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene has a molecular weight of 459.05 g/mol, XLogP of 9.92, 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-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene is sourced from PubChem (CID 59257123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).