[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C31H24N4O7 — CID 126225684

IUPAC[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(=O)c4ccccc4)cc3)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C31H24N4O7/c1-41-26-17-10-21(11-18-26)12-19-28(36)42-29-24(8-5-9-27(29)35(39)40)20-32-34-31(38)23-13-15-25(16-14-23)33-30(37)22-6-3-2-4-7-22/h2-20H,1H3,(H,33,37)(H,34,38)/b19-12+,32-20+
InChIKeyRAZTWIJLMLWXEU-BFQKJRAESA-N
MW564.55 g/mol
LogP5.24
Rot. Bonds10

About [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 126225684) has the molecular formula C31H24N4O7 and a molecular weight of 564.55 g/mol. Its IUPAC name is [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID126225684
Molecular FormulaC31H24N4O7
Molecular Weight564.55 g/mol
Exact Mass564.16
IUPAC Name[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(=O)c4ccccc4)cc3)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C31H24N4O7/c1-41-26-17-10-21(11-18-26)12-19-28(36)42-29-24(8-5-9-27(29)35(39)40)20-32-34-31(38)23-13-15-25(16-14-23)33-30(37)22-6-3-2-4-7-22/h2-20H,1H3,(H,33,37)(H,34,38)/b19-12+,32-20+
InChIKeyRAZTWIJLMLWXEU-BFQKJRAESA-N
XLogP5.24
TPSA149.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126226240
[2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate
CID 126226376
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126230177
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
CID 126228071
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126228426
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate
CID 126230437
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126233950
[4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5233463
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 137122813
[2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126228381
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 126228361
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126233246

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 126225684) is [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(=O)c4ccccc4)cc3)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is RAZTWIJLMLWXEU-BFQKJRAESA-N. The full InChI is InChI=1S/C31H24N4O7/c1-41-26-17-10-21(11-18-26)12-19-28(36)42-29-24(8-5-9-27(29)35(39)40)20-32-34-31(38)23-13-15-25(16-14-23)33-30(37)22-6-3-2-4-7-22/h2-20H,1H3,(H,33,37)(H,34,38)/b19-12+,32-20+.
What are the key properties of [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 564.55 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 126225684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).