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

C20H16ClN3O4 — CID 3269130

IUPAC2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccccc1NC(=O)NN=Cc1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIInChI=1S/C20H16ClN3O4/c1-12-4-2-3-5-17(12)23-20(27)24-22-11-14-7-9-18(28-14)13-6-8-15(19(25)26)16(21)10-13/h2-11H,1H3,(H,25,26)(H2,23,24,27)
InChIKeyYSHULPPIAGUVIJ-UHFFFAOYSA-N
MW397.82 g/mol
LogP4.76
Rot. Bonds5

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

2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 3269130) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is 2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID3269130
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccccc1NC(=O)NN=Cc1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIInChI=1S/C20H16ClN3O4/c1-12-4-2-3-5-17(12)23-20(27)24-22-11-14-7-9-18(28-14)13-6-8-15(19(25)26)16(21)10-13/h2-11H,1H3,(H,25,26)(H2,23,24,27)
InChIKeyYSHULPPIAGUVIJ-UHFFFAOYSA-N
XLogP4.76
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 54.76
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

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
1-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4650776
5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 3267718
2-chloro-4-[5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126048390
2-chloro-4-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355016
4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3439863
2-chloro-4-[5-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3429403
N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 5436996
4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 4060449
2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126267693
N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 50930000

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 3269130) is 2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid is Cc1ccccc1NC(=O)NN=Cc1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1.
What is the InChIKey of 2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is YSHULPPIAGUVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c1-12-4-2-3-5-17(12)23-20(27)24-22-11-14-7-9-18(28-14)13-6-8-15(19(25)26)16(21)10-13/h2-11H,1H3,(H,25,26)(H2,23,24,27).
What are the key properties of 2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid?
2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 397.82 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3269130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).