[4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

C32H25BrN4O5 — CID 6173927

IUPAC[4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C\c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C32H25BrN4O5/c1-21-8-7-11-25(18-21)35-30(39)26-12-5-6-13-27(26)36-31(40)32(41)37-34-20-23-19-24(33)15-16-28(23)42-29(38)17-14-22-9-3-2-4-10-22/h2-20H,1H3,(H,35,39)(H,36,40)(H,37,41)/b17-14+,34-20-
InChIKeyVJFQEXBHUOXGPZ-MUZUFBTBSA-N
MW625.48 g/mol
LogP5.72
Rot. Bonds8

About [4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

[4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 6173927) has the molecular formula C32H25BrN4O5 and a molecular weight of 625.48 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID6173927
Molecular FormulaC32H25BrN4O5
Molecular Weight625.48 g/mol
Exact Mass624.10
IUPAC Name[4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C\c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C32H25BrN4O5/c1-21-8-7-11-25(18-21)35-30(39)26-12-5-6-13-27(26)36-31(40)32(41)37-34-20-23-19-24(33)15-16-28(23)42-29(38)17-14-22-9-3-2-4-10-22/h2-20H,1H3,(H,35,39)(H,36,40)(H,37,41)/b17-14+,34-20-
InChIKeyVJFQEXBHUOXGPZ-MUZUFBTBSA-N
XLogP5.72
TPSA125.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.48
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-[(3-methylphenyl)carbamoyl]phenyl]oxamide
CID 4171439
[4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126232860
[4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4251218
N'-(benzylideneamino)-N-[2-[(3-methylphenyl)carbamoyl]phenyl]oxamide
CID 5060623
[4-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6042527
[4-bromo-2-[(Z)-[[2-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126003608
[4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055123
[2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6310638
N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-[(3-methylphenyl)carbamoyl]phenyl]oxamide
CID 4201940
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate
CID 126224166
[2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126004508
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-bromophenyl)methylideneamino]oxamide
CID 6019349

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (CID 6173927) is [4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C\c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of [4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is VJFQEXBHUOXGPZ-MUZUFBTBSA-N. The full InChI is InChI=1S/C32H25BrN4O5/c1-21-8-7-11-25(18-21)35-30(39)26-12-5-6-13-27(26)36-31(40)32(41)37-34-20-23-19-24(33)15-16-28(23)42-29(38)17-14-22-9-3-2-4-10-22/h2-20H,1H3,(H,35,39)(H,36,40)(H,37,41)/b17-14+,34-20-.
What are the key properties of [4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
[4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 625.48 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6173927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).