(3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one

C39H32N2O4 — CID 139236882

IUPAC(3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one
SMILESCOc1ccc(/C=C2/C(=O)[C@]3(c4ccccc42)[C@@H](c2ccc(OC)cc2)C(c2ccc(OC)cc2)=NN3c2ccccc2)cc1
InChIInChI=1S/C39H32N2O4/c1-43-30-19-13-26(14-20-30)25-34-33-11-7-8-12-35(33)39(38(34)42)36(27-15-21-31(44-2)22-16-27)37(28-17-23-32(45-3)24-18-28)40-41(39)29-9-5-4-6-10-29/h4-25,36H,1-3H3/b34-25+/t36-,39-/m0/s1
InChIKeyLDOVLNHVNXQIJZ-CQOPAMSSSA-N
MW592.70 g/mol
LogP7.74
Rot. Bonds7

About (3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one

(3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one (PubChem CID 139236882) has the molecular formula C39H32N2O4 and a molecular weight of 592.70 g/mol. Its IUPAC name is (3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one.

Molecular Properties

Compound Name(3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one
PubChem CID139236882
Molecular FormulaC39H32N2O4
Molecular Weight592.70 g/mol
Exact Mass592.24
IUPAC Name(3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one
SMILESCOc1ccc(/C=C2/C(=O)[C@]3(c4ccccc42)[C@@H](c2ccc(OC)cc2)C(c2ccc(OC)cc2)=NN3c2ccccc2)cc1
InChIInChI=1S/C39H32N2O4/c1-43-30-19-13-26(14-20-30)25-34-33-11-7-8-12-35(33)39(38(34)42)36(27-15-21-31(44-2)22-16-27)37(28-17-23-32(45-3)24-18-28)40-41(39)29-9-5-4-6-10-29/h4-25,36H,1-3H3/b34-25+/t36-,39-/m0/s1
InChIKeyLDOVLNHVNXQIJZ-CQOPAMSSSA-N
XLogP7.74
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one
CID 139236884
bromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
CID 139236862
4'-(4-methylphenyl)-1',3'-diphenylspiro[3,4-dihydronaphthalene-2,5'-4H-pyrazole]-1-one
CID 15866587
(2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one
CID 139056858
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
(3Z)-1-ethyl-3-[(4-methoxyphenyl)methylidene]indol-2-one
CID 58795351
(1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one
CID 102427858
3-benzylidene-2-(4-methoxyphenyl)isoindol-1-one
CID 3569909
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
CID 11732342
(3E)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727515
(2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one
CID 59748679

Frequently Asked Questions

What is the IUPAC name of (3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one?
The IUPAC name of (3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one (CID 139236882) is (3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one.
What is the SMILES notation for (3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one?
The canonical SMILES for (3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one is COc1ccc(/C=C2/C(=O)[C@]3(c4ccccc42)[C@@H](c2ccc(OC)cc2)C(c2ccc(OC)cc2)=NN3c2ccccc2)cc1.
What is the InChIKey of (3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one?
The InChIKey is LDOVLNHVNXQIJZ-CQOPAMSSSA-N. The full InChI is InChI=1S/C39H32N2O4/c1-43-30-19-13-26(14-20-30)25-34-33-11-7-8-12-35(33)39(38(34)42)36(27-15-21-31(44-2)22-16-27)37(28-17-23-32(45-3)24-18-28)40-41(39)29-9-5-4-6-10-29/h4-25,36H,1-3H3/b34-25+/t36-,39-/m0/s1.
What are the key properties of (3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one?
(3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one has a molecular weight of 592.70 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one is sourced from PubChem (CID 139236882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).