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

C21H28ClF — CID 59257425

IUPAC1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
SMILESC/C=C/CCC1CC=C(c2ccc(CCCC)c(F)c2Cl)CC1
InChIInChI=1S/C21H28ClF/c1-3-5-7-8-16-10-12-17(13-11-16)19-15-14-18(9-6-4-2)21(23)20(19)22/h3,5,12,14-16H,4,6-11,13H2,1-2H3/b5-3+
InChIKeyNVCNLKGOWLVFOW-HWKANZROSA-N
MW334.91 g/mol
LogP7.36
Rot. Bonds7

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

1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene (PubChem CID 59257425) has the molecular formula C21H28ClF and a molecular weight of 334.91 g/mol. Its IUPAC name is 1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
PubChem CID59257425
Molecular FormulaC21H28ClF
Molecular Weight334.91 g/mol
Exact Mass334.19
IUPAC Name1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
SMILESC/C=C/CCC1CC=C(c2ccc(CCCC)c(F)c2Cl)CC1
InChIInChI=1S/C21H28ClF/c1-3-5-7-8-16-10-12-17(13-11-16)19-15-14-18(9-6-4-2)21(23)20(19)22/h3,5,12,14-16H,4,6-11,13H2,1-2H3/b5-3+
InChIKeyNVCNLKGOWLVFOW-HWKANZROSA-N
XLogP7.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.91
LogP ≤ 57.36
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

1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene
CID 76631767
1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257379
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-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 59257363
1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene
CID 67732093
1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 77343820
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67731691
3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene
CID 59256967
1-[4-[4-(4-butylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-3-enylbenzene
CID 77343763
2-chloro-1-[4-(4-ethylcyclohexen-1-yl)phenyl]-3-fluoro-4-propylbenzene
CID 59257271
3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene
CID 59257123
2-chloro-3-fluoro-1-propyl-4-(4-propylcyclohexen-1-yl)benzene
CID 59257313

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene?
The IUPAC name of 1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene (CID 59257425) is 1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene.
What is the SMILES notation for 1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene?
The canonical SMILES for 1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene is C/C=C/CCC1CC=C(c2ccc(CCCC)c(F)c2Cl)CC1.
What is the InChIKey of 1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene?
The InChIKey is NVCNLKGOWLVFOW-HWKANZROSA-N. The full InChI is InChI=1S/C21H28ClF/c1-3-5-7-8-16-10-12-17(13-11-16)19-15-14-18(9-6-4-2)21(23)20(19)22/h3,5,12,14-16H,4,6-11,13H2,1-2H3/b5-3+.
What are the key properties of 1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene?
1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene has a molecular weight of 334.91 g/mol, XLogP of 7.36, 7 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-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene is sourced from PubChem (CID 59257425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).