5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid

C21H19N3O5 — CID 3267718

IUPAC5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid
SMILESCOc1ccccc1NC(=O)NN=Cc1ccc(-c2ccc(C)c(C(=O)O)c2)o1
InChIInChI=1S/C21H19N3O5/c1-13-7-8-14(11-16(13)20(25)26)18-10-9-15(29-18)12-22-24-21(27)23-17-5-3-4-6-19(17)28-2/h3-12H,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyMJTZLIBGLYUKIU-UHFFFAOYSA-N
MW393.40 g/mol
LogP4.12
Rot. Bonds6

About 5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid

5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 3267718) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid
PubChem CID3267718
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid
SMILESCOc1ccccc1NC(=O)NN=Cc1ccc(-c2ccc(C)c(C(=O)O)c2)o1
InChIInChI=1S/C21H19N3O5/c1-13-7-8-14(11-16(13)20(25)26)18-10-9-15(29-18)12-22-24-21(27)23-17-5-3-4-6-19(17)28-2/h3-12H,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyMJTZLIBGLYUKIU-UHFFFAOYSA-N
XLogP4.12
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.12
H-Bond Donors ≤ 53
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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Related Compounds

2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3269130
N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 50930000
1-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4222897
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4244827
1-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4650776
4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3439863
5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid
CID 58586325
N-[[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-2-methoxybenzamide
CID 3439847
methyl 4-[5-[(E)-(hydrazinecarbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoate
CID 141475171
2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126267693
N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 5436996
N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245729

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
The IUPAC name of 5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid (CID 3267718) is 5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid is COc1ccccc1NC(=O)NN=Cc1ccc(-c2ccc(C)c(C(=O)O)c2)o1.
What is the InChIKey of 5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
The InChIKey is MJTZLIBGLYUKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-13-7-8-14(11-16(13)20(25)26)18-10-9-15(29-18)12-22-24-21(27)23-17-5-3-4-6-19(17)28-2/h3-12H,1-2H3,(H,25,26)(H2,23,24,27).
What are the key properties of 5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 393.40 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 3267718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).