3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene

C24H34ClFO — CID 59257345

IUPAC3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
SMILESCCCCCC1CCC(C2CC=C(c3ccc(OC)c(F)c3Cl)CC2)CC1
InChIInChI=1S/C24H34ClFO/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/h13,15-19H,3-12,14H2,1-2H3
InChIKeyZFWHTGFSEXCUDI-UHFFFAOYSA-N
MW392.99 g/mol
LogP8.06
Rot. Bonds7

About 3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene

3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene (PubChem CID 59257345) has the molecular formula C24H34ClFO and a molecular weight of 392.99 g/mol. Its IUPAC name is 3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
PubChem CID59257345
Molecular FormulaC24H34ClFO
Molecular Weight392.99 g/mol
Exact Mass392.23
IUPAC Name3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
SMILESCCCCCC1CCC(C2CC=C(c3ccc(OC)c(F)c3Cl)CC2)CC1
InChIInChI=1S/C24H34ClFO/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/h13,15-19H,3-12,14H2,1-2H3
InChIKeyZFWHTGFSEXCUDI-UHFFFAOYSA-N
XLogP8.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.99
LogP ≤ 58.06
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-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257238
1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene
CID 59257435
2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene
CID 59257444
2-chloro-3-fluoro-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propylbenzene
CID 59257044
1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 59256978
1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 67739856
2,3-difluoro-1-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 175685847
1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67739921
1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 138571749
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-methoxybenzene
CID 67739436
3-chloro-2-fluoro-1-(4-methoxyphenyl)-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257432
1-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexen-1-yl]-2,3-difluoro-4-methoxybenzene
CID 170390824

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene?
The IUPAC name of 3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene (CID 59257345) is 3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene.
What is the SMILES notation for 3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene?
The canonical SMILES for 3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene is CCCCCC1CCC(C2CC=C(c3ccc(OC)c(F)c3Cl)CC2)CC1.
What is the InChIKey of 3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene?
The InChIKey is ZFWHTGFSEXCUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClFO/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/h13,15-19H,3-12,14H2,1-2H3.
What are the key properties of 3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene?
3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene has a molecular weight of 392.99 g/mol, XLogP of 8.06, 7 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-pentylcyclohexyl)cyclohexen-1-yl]benzene is sourced from PubChem (CID 59257345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).