[(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate

C33H29NO2 — CID 10412497

IUPAC[(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate
SMILESCC(=O)O/N=C/C(C)(C=C(c1ccccc1)c1ccccc1)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H29NO2/c1-26(35)36-34-25-33(2,23-31(27-15-7-3-8-16-27)28-17-9-4-10-18-28)24-32(29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-25H,1-2H3/b34-25+
InChIKeyWKGWKPSMWJEVMB-YQCHCMBFSA-N
MW471.60 g/mol
LogP7.81
Rot. Bonds8

About [(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate

[(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate (PubChem CID 10412497) has the molecular formula C33H29NO2 and a molecular weight of 471.60 g/mol. Its IUPAC name is [(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate
PubChem CID10412497
Molecular FormulaC33H29NO2
Molecular Weight471.60 g/mol
Exact Mass471.22
IUPAC Name[(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate
SMILESCC(=O)O/N=C/C(C)(C=C(c1ccccc1)c1ccccc1)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H29NO2/c1-26(35)36-34-25-33(2,23-31(27-15-7-3-8-16-27)28-17-9-4-10-18-28)24-32(29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-25H,1-2H3/b34-25+
InChIKeyWKGWKPSMWJEVMB-YQCHCMBFSA-N
XLogP7.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]hydroxylamine
CID 11743387
[(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate
CID 15636099
(E)-2-ethenyl-N-methoxy-2-methyl-4,4-diphenylbut-3-en-1-imine
CID 10979181
[(E)-1-phenylethylideneamino] acetate
CID 5392489
2-methyl-4,4-diphenylbut-3-en-2-amine
CID 11118093
(3,3-difluoro-1-phenylbut-1-enyl)benzene
CID 174901374
[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino] acetate
CID 166064621
[(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate
CID 135073334
benzoic acid;tert-butyl acetate
CID 143820890
[(Z)-naphthalen-1-ylmethylideneamino] acetate
CID 100995870
2-methyl-2-[(2-methyl-1-oxo-1-phenylpropan-2-yl)diazenyl]-1-phenylpropan-1-one
CID 12576841
[(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate
CID 51057685

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate?
The IUPAC name of [(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate (CID 10412497) is [(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate.
What is the SMILES notation for [(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate?
The canonical SMILES for [(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate is CC(=O)O/N=C/C(C)(C=C(c1ccccc1)c1ccccc1)C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate?
The InChIKey is WKGWKPSMWJEVMB-YQCHCMBFSA-N. The full InChI is InChI=1S/C33H29NO2/c1-26(35)36-34-25-33(2,23-31(27-15-7-3-8-16-27)28-17-9-4-10-18-28)24-32(29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-25H,1-2H3/b34-25+.
What are the key properties of [(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate?
[(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate has a molecular weight of 471.60 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate is sourced from PubChem (CID 10412497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).