[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate

C26H23ClN4O7 — CID 126229604

IUPAC[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C26H23ClN4O7/c1-15(2)24(32)29-19-7-4-16(5-8-19)25(33)30-28-14-17-12-20(31(35)36)9-11-22(17)38-26(34)21-13-18(27)6-10-23(21)37-3/h4-15H,1-3H3,(H,29,32)(H,30,33)/b28-14+
InChIKeyFIWGMNIVYOARHE-CCVNUDIWSA-N
MW538.94 g/mol
LogP4.83
Rot. Bonds9

About [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate

[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate (PubChem CID 126229604) has the molecular formula C26H23ClN4O7 and a molecular weight of 538.94 g/mol. Its IUPAC name is [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate
PubChem CID126229604
Molecular FormulaC26H23ClN4O7
Molecular Weight538.94 g/mol
Exact Mass538.13
IUPAC Name[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C26H23ClN4O7/c1-15(2)24(32)29-19-7-4-16(5-8-19)25(33)30-28-14-17-12-20(31(35)36)9-11-22(17)38-26(34)21-13-18(27)6-10-23(21)37-3/h4-15H,1-3H3,(H,29,32)(H,30,33)/b28-14+
InChIKeyFIWGMNIVYOARHE-CCVNUDIWSA-N
XLogP4.83
TPSA149.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.94
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

[4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126231119
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate
CID 126225967
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate
CID 126228898
[4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126225064
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126223684
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate
CID 126232173
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126233112
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126233386
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methoxybenzoate
CID 126233873
5-chloro-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 4134120
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate
CID 126223494

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate (CID 126229604) is [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate?
The InChIKey is FIWGMNIVYOARHE-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H23ClN4O7/c1-15(2)24(32)29-19-7-4-16(5-8-19)25(33)30-28-14-17-12-20(31(35)36)9-11-22(17)38-26(34)21-13-18(27)6-10-23(21)37-3/h4-15H,1-3H3,(H,29,32)(H,30,33)/b28-14+.
What are the key properties of [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate?
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate has a molecular weight of 538.94 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 126229604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).