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

C24H26ClFO — CID 59256967

IUPAC3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene
SMILESC/C=C/CCC1CC=C(c2ccc(-c3ccc(OC)c(F)c3Cl)cc2)CC1
InChIInChI=1S/C24H26ClFO/c1-3-4-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21-15-16-22(27-2)24(26)23(21)25/h3-4,9,11-17H,5-8,10H2,1-2H3/b4-3+
InChIKeyYMRYZOGHEKDLER-ONEGZZNKSA-N
MW384.92 g/mol
LogP7.69
Rot. Bonds6

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

3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene (PubChem CID 59256967) has the molecular formula C24H26ClFO and a molecular weight of 384.92 g/mol. Its IUPAC name is 3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene.

Molecular Properties

Compound Name3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene
PubChem CID59256967
Molecular FormulaC24H26ClFO
Molecular Weight384.92 g/mol
Exact Mass384.17
IUPAC Name3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene
SMILESC/C=C/CCC1CC=C(c2ccc(-c3ccc(OC)c(F)c3Cl)cc2)CC1
InChIInChI=1S/C24H26ClFO/c1-3-4-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21-15-16-22(27-2)24(26)23(21)25/h3-4,9,11-17H,5-8,10H2,1-2H3/b4-3+
InChIKeyYMRYZOGHEKDLER-ONEGZZNKSA-N
XLogP7.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.92
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 77345864
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67732064
2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene
CID 59257444
2,3-difluoro-1-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene
CID 67731304
1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
CID 59257425
2,3-difluoro-4-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]phenol
CID 67748414
3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene
CID 59257123
2-chloro-1-ethoxy-3-fluoro-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 59257225
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
CID 67731697
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
CID 67732009
3-chloro-2-fluoro-1-(4-methoxyphenyl)-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257432
1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene
CID 76631767

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene?
The IUPAC name of 3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene (CID 59256967) is 3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene.
What is the SMILES notation for 3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene?
The canonical SMILES for 3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene is C/C=C/CCC1CC=C(c2ccc(-c3ccc(OC)c(F)c3Cl)cc2)CC1.
What is the InChIKey of 3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene?
The InChIKey is YMRYZOGHEKDLER-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H26ClFO/c1-3-4-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21-15-16-22(27-2)24(26)23(21)25/h3-4,9,11-17H,5-8,10H2,1-2H3/b4-3+.
What are the key properties of 3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene?
3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene has a molecular weight of 384.92 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene is sourced from PubChem (CID 59256967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).