4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid

C21H19N3O4 — CID 3439863

IUPAC4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccccc1NC(=O)NN=Cc1ccc(-c2cc(C(=O)O)ccc2C)o1
InChIInChI=1S/C21H19N3O4/c1-13-7-8-15(20(25)26)11-17(13)19-10-9-16(28-19)12-22-24-21(27)23-18-6-4-3-5-14(18)2/h3-12H,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyXPJQSVMIGXRJKW-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.42
Rot. Bonds5

About 4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid

4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 3439863) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID3439863
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccccc1NC(=O)NN=Cc1ccc(-c2cc(C(=O)O)ccc2C)o1
InChIInChI=1S/C21H19N3O4/c1-13-7-8-15(20(25)26)11-17(13)19-10-9-16(28-19)12-22-24-21(27)23-18-6-4-3-5-14(18)2/h3-12H,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyXPJQSVMIGXRJKW-UHFFFAOYSA-N
XLogP4.42
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 40989623
1-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4650776
2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3269130
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4244827
1-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4222897
3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid
CID 91970185
3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 57329839
5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 3267718
methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6876381
3-methyl-4-[5-[(Z)-(pyridine-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 40989051
4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 996559
4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 172958492

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 3439863) is 4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid is Cc1ccccc1NC(=O)NN=Cc1ccc(-c2cc(C(=O)O)ccc2C)o1.
What is the InChIKey of 4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is XPJQSVMIGXRJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13-7-8-15(20(25)26)11-17(13)19-10-9-16(28-19)12-22-24-21(27)23-18-6-4-3-5-14(18)2/h3-12H,1-2H3,(H,25,26)(H2,23,24,27).
What are the key properties of 4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid?
4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 377.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3439863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).