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

C25H36ClFO — CID 59257238

IUPAC3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
SMILESCCCCCC1CCC(C2CC=C(c3ccc(OCC)c(F)c3Cl)CC2)CC1
InChIInChI=1S/C25H36ClFO/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)25(27)24(22)26/h14,16-20H,3-13,15H2,1-2H3
InChIKeySYTCPHXMFXICNQ-UHFFFAOYSA-N
MW407.01 g/mol
LogP8.45
Rot. Bonds8

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

3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene (PubChem CID 59257238) has the molecular formula C25H36ClFO and a molecular weight of 407.01 g/mol. Its IUPAC name is 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
PubChem CID59257238
Molecular FormulaC25H36ClFO
Molecular Weight407.01 g/mol
Exact Mass406.24
IUPAC Name3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
SMILESCCCCCC1CCC(C2CC=C(c3ccc(OCC)c(F)c3Cl)CC2)CC1
InChIInChI=1S/C25H36ClFO/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)25(27)24(22)26/h14,16-20H,3-13,15H2,1-2H3
InChIKeySYTCPHXMFXICNQ-UHFFFAOYSA-N
XLogP8.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.01
LogP ≤ 58.45
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
1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene
CID 59257435
1-ethoxy-2,3-diiodo-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 138571749
2,3-difluoro-1-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 175685847
2-chloro-3-fluoro-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propylbenzene
CID 59257044
1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67739921
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene
CID 141281492
1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738953
1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 59256978
1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene
CID 59256952
3-chloro-1-ethoxy-4-(4-ethylcyclohexen-1-yl)-2-fluorobenzene
CID 59257307
2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene
CID 59257444

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene?
The IUPAC name of 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene (CID 59257238) is 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene.
What is the SMILES notation for 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene?
The canonical SMILES for 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene is CCCCCC1CCC(C2CC=C(c3ccc(OCC)c(F)c3Cl)CC2)CC1.
What is the InChIKey of 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene?
The InChIKey is SYTCPHXMFXICNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClFO/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)25(27)24(22)26/h14,16-20H,3-13,15H2,1-2H3.
What are the key properties of 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene?
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene has a molecular weight of 407.01 g/mol, XLogP of 8.45, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene is sourced from PubChem (CID 59257238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).