(2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

C24H31ClF2 — CID 21032732

IUPAC(2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESC=CCC[C@@H]1CC[C@H]2[C@H](CC[C@H]3CC(c4cc(F)c(Cl)c(F)c4)CC[C@@H]32)C1
InChIInChI=1S/C24H31ClF2/c1-2-3-4-15-5-9-20-17(11-15)6-7-18-12-16(8-10-21(18)20)19-13-22(26)24(25)23(27)14-19/h2,13-18,20-21H,1,3-12H2/t15-,16?,17-,18+,20+,21+/m1/s1
InChIKeyVXSZKUGOMQETKV-DOCIGUABSA-N
MW392.96 g/mol
LogP7.91
Rot. Bonds4

About (2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

(2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (PubChem CID 21032732) has the molecular formula C24H31ClF2 and a molecular weight of 392.96 g/mol. Its IUPAC name is (2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.

Molecular Properties

Compound Name(2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
PubChem CID21032732
Molecular FormulaC24H31ClF2
Molecular Weight392.96 g/mol
Exact Mass392.21
IUPAC Name(2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESC=CCC[C@@H]1CC[C@H]2[C@H](CC[C@H]3CC(c4cc(F)c(Cl)c(F)c4)CC[C@@H]32)C1
InChIInChI=1S/C24H31ClF2/c1-2-3-4-15-5-9-20-17(11-15)6-7-18-12-16(8-10-21(18)20)19-13-22(26)24(25)23(27)14-19/h2,13-18,20-21H,1,3-12H2/t15-,16?,17-,18+,20+,21+/m1/s1
InChIKeyVXSZKUGOMQETKV-DOCIGUABSA-N
XLogP7.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.96
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809660
2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383347
2-but-3-enyl-7-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22044728
2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867900
2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864864
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
2-but-3-enyl-6-[3,5-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869738
2-but-3-enyl-6-[3,5-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869244
(4aS,4bS,7R,8aR,10aS)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 21032762
2-but-3-enyl-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869372
2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869371
4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
CID 139724795

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The IUPAC name of (2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (CID 21032732) is (2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.
What is the SMILES notation for (2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The canonical SMILES for (2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is C=CCC[C@@H]1CC[C@H]2[C@H](CC[C@H]3CC(c4cc(F)c(Cl)c(F)c4)CC[C@@H]32)C1.
What is the InChIKey of (2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The InChIKey is VXSZKUGOMQETKV-DOCIGUABSA-N. The full InChI is InChI=1S/C24H31ClF2/c1-2-3-4-15-5-9-20-17(11-15)6-7-18-12-16(8-10-21(18)20)19-13-22(26)24(25)23(27)14-19/h2,13-18,20-21H,1,3-12H2/t15-,16?,17-,18+,20+,21+/m1/s1.
What are the key properties of (2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
(2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene has a molecular weight of 392.96 g/mol, XLogP of 7.91, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is sourced from PubChem (CID 21032732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).