2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene

C20H28ClFO — CID 59257444

IUPAC2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene
SMILESCCCCCCCC1CC=C(c2ccc(OC)c(F)c2Cl)CC1
InChIInChI=1S/C20H28ClFO/c1-3-4-5-6-7-8-15-9-11-16(12-10-15)17-13-14-18(23-2)20(22)19(17)21/h11,13-15H,3-10,12H2,1-2H3
InChIKeyYGPVWGUJPXDHLI-UHFFFAOYSA-N
MW338.89 g/mol
LogP7.03
Rot. Bonds8

About 2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene

2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene (PubChem CID 59257444) has the molecular formula C20H28ClFO and a molecular weight of 338.89 g/mol. Its IUPAC name is 2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene.

Molecular Properties

Compound Name2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene
PubChem CID59257444
Molecular FormulaC20H28ClFO
Molecular Weight338.89 g/mol
Exact Mass338.18
IUPAC Name2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene
SMILESCCCCCCCC1CC=C(c2ccc(OC)c(F)c2Cl)CC1
InChIInChI=1S/C20H28ClFO/c1-3-4-5-6-7-8-15-9-11-16(12-10-15)17-13-14-18(23-2)20(22)19(17)21/h11,13-15H,3-10,12H2,1-2H3
InChIKeyYGPVWGUJPXDHLI-UHFFFAOYSA-N
XLogP7.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.89
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257345
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
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257238
3-chloro-1-ethoxy-4-(4-ethylcyclohexen-1-yl)-2-fluorobenzene
CID 59257307
1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene
CID 59257435
3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene
CID 59256967
1,2-difluoro-3-(4-nonylcyclohexen-1-yl)benzene
CID 19108157
1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 59257363
2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene
CID 59256977
1,2-difluoro-3-(4-pentylcyclohexen-1-yl)benzene
CID 14495643
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene?
The IUPAC name of 2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene (CID 59257444) is 2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene.
What is the SMILES notation for 2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene?
The canonical SMILES for 2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene is CCCCCCCC1CC=C(c2ccc(OC)c(F)c2Cl)CC1.
What is the InChIKey of 2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene?
The InChIKey is YGPVWGUJPXDHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFO/c1-3-4-5-6-7-8-15-9-11-16(12-10-15)17-13-14-18(23-2)20(22)19(17)21/h11,13-15H,3-10,12H2,1-2H3.
What are the key properties of 2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene?
2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene has a molecular weight of 338.89 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene is sourced from PubChem (CID 59257444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).