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

C16H15NO4 — CID 107580197

IUPAC(E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(NC(=O)c2ccoc2C)c1
InChIInChI=1S/C16H15NO4/c1-10-7-12(3-4-15(18)19)9-13(8-10)17-16(20)14-5-6-21-11(14)2/h3-9H,1-2H3,(H,17,20)(H,18,19)/b4-3+
InChIKeySTCPWXDFCBMBFG-ONEGZZNKSA-N
MW285.30 g/mol
LogP3.25
Rot. Bonds4

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

(E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 107580197) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID107580197
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(NC(=O)c2ccoc2C)c1
InChIInChI=1S/C16H15NO4/c1-10-7-12(3-4-15(18)19)9-13(8-10)17-16(20)14-5-6-21-11(14)2/h3-9H,1-2H3,(H,17,20)(H,18,19)/b4-3+
InChIKeySTCPWXDFCBMBFG-ONEGZZNKSA-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-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580193
3-[4-methyl-3-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907525
(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 104781347
(E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580206
(E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580250
2-methyl-N'-[(E)-3-(3-methylphenyl)prop-2-enoyl]furan-3-carbohydrazide
CID 9472636
(E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid
CID 107580334
N-(4-iodophenyl)-2-methylfuran-3-carboxamide
CID 903791
(E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 106689551
N-(3-acetylphenyl)-2-methylfuran-3-carboxamide
CID 896770
2-bromo-N-(3-methylphenyl)furan-3-carboxamide
CID 106852319
(E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580033

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid (CID 107580197) is (E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cc(NC(=O)c2ccoc2C)c1.
What is the InChIKey of (E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is STCPWXDFCBMBFG-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10-7-12(3-4-15(18)19)9-13(8-10)17-16(20)14-5-6-21-11(14)2/h3-9H,1-2H3,(H,17,20)(H,18,19)/b4-3+.
What are the key properties of (E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-methyl-5-[(2-methylfuran-3-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 (E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 107580197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).