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

C25H34ClF — CID 22045322

IUPAC2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCCC/C=C/C1CCC2C(CCC3CC(c4ccc(Cl)c(F)c4)CCC32)C1
InChIInChI=1S/C25H34ClF/c1-2-3-4-5-17-6-11-22-20(14-17)7-8-21-15-18(9-12-23(21)22)19-10-13-24(26)25(27)16-19/h4-5,10,13,16-18,20-23H,2-3,6-9,11-12,14-15H2,1H3/b5-4+
InChIKeyQYUDUWQOSWNTJP-SNAWJCMRSA-N
MW389.00 g/mol
LogP8.16
Rot. Bonds4

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

2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (PubChem CID 22045322) has the molecular formula C25H34ClF and a molecular weight of 389.00 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
PubChem CID22045322
Molecular FormulaC25H34ClF
Molecular Weight389.00 g/mol
Exact Mass388.23
IUPAC Name2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCCC/C=C/C1CCC2C(CCC3CC(c4ccc(Cl)c(F)c4)CCC32)C1
InChIInChI=1S/C25H34ClF/c1-2-3-4-5-17-6-11-22-20(14-17)7-8-21-15-18(9-12-23(21)22)19-10-13-24(26)25(27)16-19/h4-5,10,13,16-18,20-23H,2-3,6-9,11-12,14-15H2,1H3/b5-4+
InChIKeyQYUDUWQOSWNTJP-SNAWJCMRSA-N
XLogP8.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.00
LogP ≤ 58.16
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

1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19094990
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045362
2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384064
1,2-difluoro-4-(3-pent-1-enylcyclohexyl)benzene
CID 57091886
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-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868467
4-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid
CID 67844235
1,2-difluoro-4-[4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 19779944
2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045656
2-[(E)-but-2-enoxy]-6-(4-chloro-3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866077
2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane
CID 54191136
1,3-difluoro-5-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67589506

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (CID 22045322) is 2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is CCC/C=C/C1CCC2C(CCC3CC(c4ccc(Cl)c(F)c4)CCC32)C1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The InChIKey is QYUDUWQOSWNTJP-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H34ClF/c1-2-3-4-5-17-6-11-22-20(14-17)7-8-21-15-18(9-12-23(21)22)19-10-13-24(26)25(27)16-19/h4-5,10,13,16-18,20-23H,2-3,6-9,11-12,14-15H2,1H3/b5-4+.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene has a molecular weight of 389.00 g/mol, XLogP of 8.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is sourced from PubChem (CID 22045322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).