methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate

C25H22N2O3 — CID 151197651

IUPACmethyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)C(=CC(=O)c1ccc(C)cc1)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2O3/c1-18-13-15-19(16-14-18)23(28)17-22(25(29)30-2)26-27-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17,26H,1-2H3
InChIKeyNHQIMYGMAKXTGV-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.28
Rot. Bonds7

About methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate

methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate (PubChem CID 151197651) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate
PubChem CID151197651
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Namemethyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)C(=CC(=O)c1ccc(C)cc1)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2O3/c1-18-13-15-19(16-14-18)23(28)17-22(25(29)30-2)26-27-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17,26H,1-2H3
InChIKeyNHQIMYGMAKXTGV-UHFFFAOYSA-N
XLogP4.28
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(benzhydrylideneamino)-2-(4-methylphenyl)-2-oxoacetamide
CID 134030110
methyl 2-anilino-4-oxo-4-phenylbut-2-enoate
CID 790046
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
(E)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 21160961
(Z)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 5376861
methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate
CID 143031018
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
CID 22305442
N-[[(4-methylphenyl)-phenylmethylidene]amino]aniline
CID 78146288
butyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate
CID 146037847
methyl 4-(4-ethoxyphenyl)-2-(2-fluoren-9-ylidenehydrazinyl)-4-oxobut-2-enoate
CID 72511443
2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CID 2933446

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate (CID 151197651) is methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate is COC(=O)C(=CC(=O)c1ccc(C)cc1)NN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate?
The InChIKey is NHQIMYGMAKXTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-18-13-15-19(16-14-18)23(28)17-22(25(29)30-2)26-27-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17,26H,1-2H3.
What are the key properties of methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate?
methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate has a molecular weight of 398.46 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 151197651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).