[2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C32H26N4O7 — CID 126226240

IUPAC[2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(=O)Cc4ccccc4)cc3)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C32H26N4O7/c1-42-27-17-10-22(11-18-27)12-19-30(38)43-31-25(8-5-9-28(31)36(40)41)21-33-35-32(39)24-13-15-26(16-14-24)34-29(37)20-23-6-3-2-4-7-23/h2-19,21H,20H2,1H3,(H,34,37)(H,35,39)/b19-12+,33-21+
InChIKeySYVLRBAMDJXGOC-IKAUGWQKSA-N
MW578.58 g/mol
LogP5.17
Rot. Bonds11

About [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 126226240) has the molecular formula C32H26N4O7 and a molecular weight of 578.58 g/mol. Its IUPAC name is [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID126226240
Molecular FormulaC32H26N4O7
Molecular Weight578.58 g/mol
Exact Mass578.18
IUPAC Name[2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(=O)Cc4ccccc4)cc3)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C32H26N4O7/c1-42-27-17-10-22(11-18-27)12-19-30(38)43-31-25(8-5-9-28(31)36(40)41)21-33-35-32(39)24-13-15-26(16-14-24)34-29(37)20-23-6-3-2-4-7-23/h2-19,21H,20H2,1H3,(H,34,37)(H,35,39)/b19-12+,33-21+
InChIKeySYVLRBAMDJXGOC-IKAUGWQKSA-N
XLogP5.17
TPSA149.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 55.17
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-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126225684
[2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate
CID 126018308
[2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126230447
[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-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-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 126228361
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate
CID 126230437

Frequently Asked Questions

What is the IUPAC name of [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 126226240) is [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(=O)Cc4ccccc4)cc3)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is SYVLRBAMDJXGOC-IKAUGWQKSA-N. The full InChI is InChI=1S/C32H26N4O7/c1-42-27-17-10-22(11-18-27)12-19-30(38)43-31-25(8-5-9-28(31)36(40)41)21-33-35-32(39)24-13-15-26(16-14-24)34-29(37)20-23-6-3-2-4-7-23/h2-19,21H,20H2,1H3,(H,34,37)(H,35,39)/b19-12+,33-21+.
What are the key properties of [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 578.58 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 126226240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).