2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene

C25H29Cl — CID 22045723

IUPAC2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESCCC/C=C/C1CCc2c(ccc3c2CCC(c2ccc(Cl)cc2)C3)C1
InChIInChI=1S/C25H29Cl/c1-2-3-4-5-18-6-14-24-21(16-18)7-8-22-17-20(11-15-25(22)24)19-9-12-23(26)13-10-19/h4-5,7-10,12-13,18,20H,2-3,6,11,14-17H2,1H3/b5-4+
InChIKeyOQYKJDYPWFIYAF-SNAWJCMRSA-N
MW364.96 g/mol
LogP7.07
Rot. Bonds4

About 2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene

2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene (PubChem CID 22045723) has the molecular formula C25H29Cl and a molecular weight of 364.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
PubChem CID22045723
Molecular FormulaC25H29Cl
Molecular Weight364.96 g/mol
Exact Mass364.20
IUPAC Name2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESCCC/C=C/C1CCc2c(ccc3c2CCC(c2ccc(Cl)cc2)C3)C1
InChIInChI=1S/C25H29Cl/c1-2-3-4-5-18-6-14-24-21(16-18)7-8-22-17-20(11-15-25(22)24)19-9-12-23(26)13-10-19/h4-5,7-10,12-13,18,20H,2-3,6,11,14-17H2,1H3/b5-4+
InChIKeyOQYKJDYPWFIYAF-SNAWJCMRSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.96
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045243
2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045299
2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045249
1-chloro-4-[4-[2-(4-pent-1-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54039737
2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane
CID 19019259
2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045203
1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene
CID 139629437
1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene
CID 139629318
2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045541
5,6-difluoro-2-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139848451
4-[4-[(E)-pent-1-enyl]cyclohexyl]aniline
CID 18642462
1-[4-[(E)-pent-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 19899800

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The IUPAC name of 2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene (CID 22045723) is 2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene.
What is the SMILES notation for 2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The canonical SMILES for 2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene is CCC/C=C/C1CCc2c(ccc3c2CCC(c2ccc(Cl)cc2)C3)C1.
What is the InChIKey of 2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The InChIKey is OQYKJDYPWFIYAF-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H29Cl/c1-2-3-4-5-18-6-14-24-21(16-18)7-8-22-17-20(11-15-25(22)24)19-9-12-23(26)13-10-19/h4-5,7-10,12-13,18,20H,2-3,6,11,14-17H2,1H3/b5-4+.
What are the key properties of 2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene has a molecular weight of 364.96 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene is sourced from PubChem (CID 22045723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).