(E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C31H28Cl2N2O2 — CID 124769584

IUPAC(E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)C[C@H](C)C[C@H]3[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H28Cl2N2O2/c1-20-17-24(19-22-3-10-25(32)11-4-22)30-28(18-20)31(23-8-12-26(33)13-9-23)35(34-30)29(36)16-7-21-5-14-27(37-2)15-6-21/h3-16,19-20,28,31H,17-18H2,1-2H3/b16-7+,24-19+/t20-,28+,31+/m0/s1
InChIKeyILHWDNMVYIHDSM-KZSLLDGASA-N
MW531.48 g/mol
LogP8.08
Rot. Bonds5

About (E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 124769584) has the molecular formula C31H28Cl2N2O2 and a molecular weight of 531.48 g/mol. Its IUPAC name is (E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID124769584
Molecular FormulaC31H28Cl2N2O2
Molecular Weight531.48 g/mol
Exact Mass530.15
IUPAC Name(E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)C[C@H](C)C[C@H]3[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H28Cl2N2O2/c1-20-17-24(19-22-3-10-25(32)11-4-22)30-28(18-20)31(23-8-12-26(33)13-9-23)35(34-30)29(36)16-7-21-5-14-27(37-2)15-6-21/h3-16,19-20,28,31H,17-18H2,1-2H3/b16-7+,24-19+/t20-,28+,31+/m0/s1
InChIKeyILHWDNMVYIHDSM-KZSLLDGASA-N
XLogP8.08
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 124769584) is (E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)C[C@H](C)C[C@H]3[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is ILHWDNMVYIHDSM-KZSLLDGASA-N. The full InChI is InChI=1S/C31H28Cl2N2O2/c1-20-17-24(19-22-3-10-25(32)11-4-22)30-28(18-20)31(23-8-12-26(33)13-9-23)35(34-30)29(36)16-7-21-5-14-27(37-2)15-6-21/h3-16,19-20,28,31H,17-18H2,1-2H3/b16-7+,24-19+/t20-,28+,31+/m0/s1.
What are the key properties of (E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 531.48 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S,3aS,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 124769584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).