3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid

C16H15NO4 — CID 77011731

IUPAC3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2occc2C)cc1C=CC(=O)O
InChIInChI=1S/C16H15NO4/c1-10-3-5-13(9-12(10)4-6-14(18)19)17-16(20)15-11(2)7-8-21-15/h3-9H,1-2H3,(H,17,20)(H,18,19)
InChIKeyYENOJPUZZKNAAI-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.25
Rot. Bonds4

About 3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid

3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 77011731) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID77011731
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2occc2C)cc1C=CC(=O)O
InChIInChI=1S/C16H15NO4/c1-10-3-5-13(9-12(10)4-6-14(18)19)17-16(20)15-11(2)7-8-21-15/h3-9H,1-2H3,(H,17,20)(H,18,19)
InChIKeyYENOJPUZZKNAAI-UHFFFAOYSA-N
XLogP3.25
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 106689551
3-methyl-N-(3-methylphenyl)furan-2-carboxamide
CID 38770464
3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid
CID 77011726
(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 104781347
2-methyl-2-[4-[(3-methylfuran-2-carbonyl)amino]phenyl]propanoic acid
CID 80549404
N-(4-aminophenyl)-3-methylfuran-2-carboxamide
CID 16772874
N-(4-bromo-3,5-dimethylphenyl)-3-methylfuran-2-carboxamide
CID 103581989
N-(3-iodophenyl)-3-methylfuran-2-carboxamide
CID 27445102
(E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 103022386
N-(4-ethylphenyl)-3-methylfuran-2-carboxamide
CID 18106134
N-(3-cyano-4-fluorophenyl)-3-methylfuran-2-carboxamide
CID 62315619
3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid
CID 77011669

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid (CID 77011731) is 3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid is Cc1ccc(NC(=O)c2occc2C)cc1C=CC(=O)O.
What is the InChIKey of 3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is YENOJPUZZKNAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10-3-5-13(9-12(10)4-6-14(18)19)17-16(20)15-11(2)7-8-21-15/h3-9H,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid?
3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 285.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77011731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).