(3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

C19H22ClFO2 — CID 68968562

IUPAC(3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCC1C(=O)/C(=C\c2c(F)cccc2Cl)C[C@@]2(C)C1CCC[C@@H]2O
InChIInChI=1S/C19H22ClFO2/c1-11-14-5-3-8-17(22)19(14,2)10-12(18(11)23)9-13-15(20)6-4-7-16(13)21/h4,6-7,9,11,14,17,22H,3,5,8,10H2,1-2H3/b12-9-/t11?,14?,17-,19-/m0/s1
InChIKeyADHQXEZUCXJMIV-JTQZZCMQSA-N
MW336.83 g/mol
LogP4.64
Rot. Bonds1

About (3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

(3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 68968562) has the molecular formula C19H22ClFO2 and a molecular weight of 336.83 g/mol. Its IUPAC name is (3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID68968562
Molecular FormulaC19H22ClFO2
Molecular Weight336.83 g/mol
Exact Mass336.13
IUPAC Name(3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCC1C(=O)/C(=C\c2c(F)cccc2Cl)C[C@@]2(C)C1CCC[C@@H]2O
InChIInChI=1S/C19H22ClFO2/c1-11-14-5-3-8-17(22)19(14,2)10-12(18(11)23)9-13-15(20)6-4-7-16(13)21/h4,6-7,9,11,14,17,22H,3,5,8,10H2,1-2H3/b12-9-/t11?,14?,17-,19-/m0/s1
InChIKeyADHQXEZUCXJMIV-JTQZZCMQSA-N
XLogP4.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (CID 68968562) is (3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is CC1C(=O)/C(=C\c2c(F)cccc2Cl)C[C@@]2(C)C1CCC[C@@H]2O.
What is the InChIKey of (3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is ADHQXEZUCXJMIV-JTQZZCMQSA-N. The full InChI is InChI=1S/C19H22ClFO2/c1-11-14-5-3-8-17(22)19(14,2)10-12(18(11)23)9-13-15(20)6-4-7-16(13)21/h4,6-7,9,11,14,17,22H,3,5,8,10H2,1-2H3/b12-9-/t11?,14?,17-,19-/m0/s1.
What are the key properties of (3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
(3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 336.83 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 68968562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).