6-[(E)-[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid

C24H21N3O6 — CID 20846868

IUPAC6-[(E)-[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c(C(=O)O)c1OC
InChIInChI=1S/C24H21N3O6/c1-32-19-12-11-17(20(24(30)31)21(19)33-2)14-25-27-23(29)16-9-6-10-18(13-16)26-22(28)15-7-4-3-5-8-15/h3-14H,1-2H3,(H,26,28)(H,27,29)(H,30,31)/b25-14+
InChIKeyMSISGEMYUKQSKD-AFUMVMLFSA-N
MW447.45 g/mol
LogP3.42
Rot. Bonds8

About 6-[(E)-[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid

6-[(E)-[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid (PubChem CID 20846868) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is 6-[(E)-[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-[(E)-[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
PubChem CID20846868
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name6-[(E)-[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c(C(=O)O)c1OC
InChIInChI=1S/C24H21N3O6/c1-32-19-12-11-17(20(24(30)31)21(19)33-2)14-25-27-23(29)16-9-6-10-18(13-16)26-22(28)15-7-4-3-5-8-15/h3-14H,1-2H3,(H,26,28)(H,27,29)(H,30,31)/b25-14+
InChIKeyMSISGEMYUKQSKD-AFUMVMLFSA-N
XLogP3.42
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 6-[(E)-[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid (CID 20846868) is 6-[(E)-[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 6-[(E)-[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 6-[(E)-[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid is COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c(C(=O)O)c1OC.
What is the InChIKey of 6-[(E)-[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid?
The InChIKey is MSISGEMYUKQSKD-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-32-19-12-11-17(20(24(30)31)21(19)33-2)14-25-27-23(29)16-9-6-10-18(13-16)26-22(28)15-7-4-3-5-8-15/h3-14H,1-2H3,(H,26,28)(H,27,29)(H,30,31)/b25-14+.
What are the key properties of 6-[(E)-[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid?
6-[(E)-[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid has a molecular weight of 447.45 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 20846868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).