2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]benzoic acid

C17H16N2O5 — CID 6906996

IUPAC2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(C(=O)N/N=C/c2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C17H16N2O5/c1-23-14-8-7-11(9-15(14)24-2)16(20)19-18-10-12-5-3-4-6-13(12)17(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/b18-10+
InChIKeyFSQZSJGKLGBVFG-VCHYOVAHSA-N
MW328.32 g/mol
LogP2.17
Rot. Bonds6

About 2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]benzoic acid

2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]benzoic acid (PubChem CID 6906996) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]benzoic acid
PubChem CID6906996
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(C(=O)N/N=C/c2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C17H16N2O5/c1-23-14-8-7-11(9-15(14)24-2)16(20)19-18-10-12-5-3-4-6-13(12)17(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/b18-10+
InChIKeyFSQZSJGKLGBVFG-VCHYOVAHSA-N
XLogP2.17
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]benzoic acid (CID 6906996) is 2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]benzoic acid is COc1ccc(C(=O)N/N=C/c2ccccc2C(=O)O)cc1OC.
What is the InChIKey of 2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]benzoic acid?
The InChIKey is FSQZSJGKLGBVFG-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-23-14-8-7-11(9-15(14)24-2)16(20)19-18-10-12-5-3-4-6-13(12)17(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/b18-10+.
What are the key properties of 2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]benzoic acid?
2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 328.32 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6906996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).