2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

C25H35Cl — CID 22044810

IUPAC2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESC/C=C/CCC1CCC2C(CCC3CC(c4ccc(Cl)cc4)CCC32)C1
InChIInChI=1S/C25H35Cl/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/h2-3,9-10,12-13,18,20-22,24-25H,4-8,11,14-17H2,1H3/b3-2+
InChIKeyUTSCDKROMDDRDL-NSCUHMNNSA-N
MW371.01 g/mol
LogP8.02
Rot. Bonds4

About 2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (PubChem CID 22044810) has the molecular formula C25H35Cl and a molecular weight of 371.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
PubChem CID22044810
Molecular FormulaC25H35Cl
Molecular Weight371.01 g/mol
Exact Mass370.24
IUPAC Name2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESC/C=C/CCC1CCC2C(CCC3CC(c4ccc(Cl)cc4)CCC32)C1
InChIInChI=1S/C25H35Cl/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/h2-3,9-10,12-13,18,20-22,24-25H,4-8,11,14-17H2,1H3/b3-2+
InChIKeyUTSCDKROMDDRDL-NSCUHMNNSA-N
XLogP8.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.01
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384203
2-[4-(3,4-difluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867612
2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867630
2-[4-(4-methylphenyl)cyclohexyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869936
2-[4-(3-fluoro-4-methylphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868155
(2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809545
2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868056
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869071
2-but-3-enyl-6-[4-(4-chlorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867610
2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869493
(4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 21032637
(3,4,5-trifluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139867469

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The IUPAC name of 2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (CID 22044810) is 2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.
What is the SMILES notation for 2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The canonical SMILES for 2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is C/C=C/CCC1CCC2C(CCC3CC(c4ccc(Cl)cc4)CCC32)C1.
What is the InChIKey of 2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The InChIKey is UTSCDKROMDDRDL-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H35Cl/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/h2-3,9-10,12-13,18,20-22,24-25H,4-8,11,14-17H2,1H3/b3-2+.
What are the key properties of 2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene has a molecular weight of 371.01 g/mol, XLogP of 8.02, 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-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is sourced from PubChem (CID 22044810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).