[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate

C27H24N4O7 — CID 126045581

IUPAC[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)NNC(=O)/C=C/c2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H24N4O7/c1-17(2)25(33)28-21-12-7-19(8-13-21)26(34)30-29-24(32)16-11-18-5-3-4-6-23(18)38-27(35)20-9-14-22(15-10-20)31(36)37/h3-17H,1-2H3,(H,28,33)(H,29,32)(H,30,34)/b16-11+
InChIKeyWLMSQCUIXRQSTJ-LFIBNONCSA-N
MW516.51 g/mol
LogP3.88
Rot. Bonds8

About [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate

[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate (PubChem CID 126045581) has the molecular formula C27H24N4O7 and a molecular weight of 516.51 g/mol. Its IUPAC name is [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
PubChem CID126045581
Molecular FormulaC27H24N4O7
Molecular Weight516.51 g/mol
Exact Mass516.16
IUPAC Name[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)NNC(=O)/C=C/c2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H24N4O7/c1-17(2)25(33)28-21-12-7-19(8-13-21)26(34)30-29-24(32)16-11-18-5-3-4-6-23(18)38-27(35)20-9-14-22(15-10-20)31(36)37/h3-17H,1-2H3,(H,28,33)(H,29,32)(H,30,34)/b16-11+
InChIKeyWLMSQCUIXRQSTJ-LFIBNONCSA-N
XLogP3.88
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate
CID 126043862
[2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126035920
[2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] 4-methylbenzoate
CID 126046857
[2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 126045038
N'-[(E)-3-(2-methylphenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 9314775
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate
CID 126225967
N'-[3-(2-chlorophenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 4628576
[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 3491631
[2-[(E)-3-[2-(4-acetamidobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126038628
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate
CID 126228898
[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124900
(E)-N-(4-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19204245

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate (CID 126045581) is [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate is CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)/C=C/c2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate?
The InChIKey is WLMSQCUIXRQSTJ-LFIBNONCSA-N. The full InChI is InChI=1S/C27H24N4O7/c1-17(2)25(33)28-21-12-7-19(8-13-21)26(34)30-29-24(32)16-11-18-5-3-4-6-23(18)38-27(35)20-9-14-22(15-10-20)31(36)37/h3-17H,1-2H3,(H,28,33)(H,29,32)(H,30,34)/b16-11+.
What are the key properties of [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate?
[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate has a molecular weight of 516.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 126045581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).