3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

C21H18N2O6 — CID 3385327

IUPAC3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCOc1ccc(C(=O)NN=Cc2ccc(-c3cccc(C(=O)O)c3)o2)c(OC)c1
InChIInChI=1S/C21H18N2O6/c1-27-15-6-8-17(19(11-15)28-2)20(24)23-22-12-16-7-9-18(29-16)13-4-3-5-14(10-13)21(25)26/h3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyGAYDKWKIGKOBTD-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.43
Rot. Bonds7

About 3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 3385327) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID3385327
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCOc1ccc(C(=O)NN=Cc2ccc(-c3cccc(C(=O)O)c3)o2)c(OC)c1
InChIInChI=1S/C21H18N2O6/c1-27-15-6-8-17(19(11-15)28-2)20(24)23-22-12-16-7-9-18(29-16)13-4-3-5-14(10-13)21(25)26/h3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyGAYDKWKIGKOBTD-UHFFFAOYSA-N
XLogP3.43
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
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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Related Compounds

N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 6109398
ethyl 4-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 4554513
3-[5-[[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 681683
ethyl 3-[5-[[(2-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3598740
methyl 3-[5-[(Z)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6006584
methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 17245292
5-bromo-N-[(Z)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]-2-methoxybenzamide
CID 126027660
N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 3461046
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 6113425
N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 6087182
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126398281
N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 6055073

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 3385327) is 3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is COc1ccc(C(=O)NN=Cc2ccc(-c3cccc(C(=O)O)c3)o2)c(OC)c1.
What is the InChIKey of 3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is GAYDKWKIGKOBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-27-15-6-8-17(19(11-15)28-2)20(24)23-22-12-16-7-9-18(29-16)13-4-3-5-14(10-13)21(25)26/h3-12H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 394.38 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3385327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).