[(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate

C25H23NO2 — CID 15636099

IUPAC[(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate
SMILESCC(C)(C=C(c1ccccc1)c1ccccc1)/C=N/OC(=O)c1ccccc1
InChIInChI=1S/C25H23NO2/c1-25(2,19-26-28-24(27)22-16-10-5-11-17-22)18-23(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-19H,1-2H3/b26-19+
InChIKeyYPMDFAKMIJDKFY-LGUFXXKBSA-N
MW369.46 g/mol
LogP5.99
Rot. Bonds6

About [(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate

[(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate (PubChem CID 15636099) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is [(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate.

Molecular Properties

Compound Name[(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate
PubChem CID15636099
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name[(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate
SMILESCC(C)(C=C(c1ccccc1)c1ccccc1)/C=N/OC(=O)c1ccccc1
InChIInChI=1S/C25H23NO2/c1-25(2,19-26-28-24(27)22-16-10-5-11-17-22)18-23(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-19H,1-2H3/b26-19+
InChIKeyYPMDFAKMIJDKFY-LGUFXXKBSA-N
XLogP5.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.99
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

[(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate
CID 10412497
[(E)-ethylideneamino] benzoate
CID 59571787
(NE)-N-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]hydroxylamine
CID 11743387
[(E)-(2-hydroxyphenyl)methylideneamino] benzoate
CID 135684142
[(3-tert-butylcyclobutylidene)amino] benzoate
CID 102015578
(E)-2-ethenyl-N-methoxy-2-methyl-4,4-diphenylbut-3-en-1-imine
CID 10979181
4-benzoyloxyiminobutanoic acid
CID 54486782
[(E)-(4-hydroxyphenyl)methylideneamino] benzoate
CID 135572086
2-methyl-4,4-diphenylbut-3-en-2-amine
CID 11118093
(3,3-difluoro-1-phenylbut-1-enyl)benzene
CID 174901374
[[2-oxo-2-[(1-oxo-1-phenylpropan-2-ylidene)amino]oxyethylidene]amino] benzoate
CID 123788618
CID 162139404
CID 162139404

Frequently Asked Questions

What is the IUPAC name of [(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate?
The IUPAC name of [(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate (CID 15636099) is [(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate.
What is the SMILES notation for [(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate?
The canonical SMILES for [(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate is CC(C)(C=C(c1ccccc1)c1ccccc1)/C=N/OC(=O)c1ccccc1.
What is the InChIKey of [(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate?
The InChIKey is YPMDFAKMIJDKFY-LGUFXXKBSA-N. The full InChI is InChI=1S/C25H23NO2/c1-25(2,19-26-28-24(27)22-16-10-5-11-17-22)18-23(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-19H,1-2H3/b26-19+.
What are the key properties of [(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate?
[(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate has a molecular weight of 369.46 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate is sourced from PubChem (CID 15636099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).