(E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid

C15H13NO4 — CID 107580193

IUPAC(E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(NC(=O)c2ccco2)c1
InChIInChI=1S/C15H13NO4/c1-10-7-11(4-5-14(17)18)9-12(8-10)16-15(19)13-3-2-6-20-13/h2-9H,1H3,(H,16,19)(H,17,18)/b5-4+
InChIKeyKIRAEGURTDKORY-SNAWJCMRSA-N
MW271.27 g/mol
LogP2.94
Rot. Bonds4

About (E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid

(E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid (PubChem CID 107580193) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is (E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid
PubChem CID107580193
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name(E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(NC(=O)c2ccco2)c1
InChIInChI=1S/C15H13NO4/c1-10-7-11(4-5-14(17)18)9-12(8-10)16-15(19)13-3-2-6-20-13/h2-9H,1H3,(H,16,19)(H,17,18)/b5-4+
InChIKeyKIRAEGURTDKORY-SNAWJCMRSA-N
XLogP2.94
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.94
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-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 107580197
N-(3-bromo-5-methylphenyl)furan-2-carboxamide
CID 110604733
(E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580206
[4-(furan-2-carbonylamino)phenyl]carbamic acid
CID 18543126
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
(E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580250
N-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 17098474
N-(3,4-dimethylphenyl)furan-2-carboxamide
CID 689600
(E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid
CID 107580334
N-[4-(methylamino)phenyl]furan-2-carboxamide
CID 63091259
[3-formyl-5-(furan-2-carbonylamino)phenyl]boronic acid
CID 170987137
dimethyl 5-(furan-2-carbonylamino)benzene-1,3-dicarboxylate
CID 711226

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid (CID 107580193) is (E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cc(NC(=O)c2ccco2)c1.
What is the InChIKey of (E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid?
The InChIKey is KIRAEGURTDKORY-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H13NO4/c1-10-7-11(4-5-14(17)18)9-12(8-10)16-15(19)13-3-2-6-20-13/h2-9H,1H3,(H,16,19)(H,17,18)/b5-4+.
What are the key properties of (E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid has a molecular weight of 271.27 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 107580193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).