(E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid

C15H12ClNO4 — CID 106689551

IUPAC(E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2ccoc2Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C15H12ClNO4/c1-9-2-4-11(8-10(9)3-5-13(18)19)17-15(20)12-6-7-21-14(12)16/h2-8H,1H3,(H,17,20)(H,18,19)/b5-3+
InChIKeyMTFSACMSANEKCI-HWKANZROSA-N
MW305.72 g/mol
LogP3.59
Rot. Bonds4

About (E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid

(E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid (PubChem CID 106689551) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is (E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid
PubChem CID106689551
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name(E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2ccoc2Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C15H12ClNO4/c1-9-2-4-11(8-10(9)3-5-13(18)19)17-15(20)12-6-7-21-14(12)16/h2-8H,1H3,(H,17,20)(H,18,19)/b5-3+
InChIKeyMTFSACMSANEKCI-HWKANZROSA-N
XLogP3.59
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.59
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

3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 77011731
(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 104781347
2-chloro-N-(4-fluoro-3-methylphenyl)furan-3-carboxamide
CID 106686753
3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid
CID 77011726
2-chloro-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]furan-3-carboxamide
CID 106688725
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
5-[(2-chlorofuran-3-carbonyl)amino]benzene-1,3-dicarboxylic acid
CID 106683355
N-(1-benzothiophen-5-yl)-2-chlorofuran-3-carboxamide
CID 106685930
3-[4-methyl-3-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907525
(E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 107580197
2-chloro-N-[3-(propylcarbamoyl)phenyl]furan-3-carboxamide
CID 106685876
2-chloro-N-(2,6-dichloro-3-methylphenyl)furan-3-carboxamide
CID 106685178

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid (CID 106689551) is (E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid is Cc1ccc(NC(=O)c2ccoc2Cl)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is MTFSACMSANEKCI-HWKANZROSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-9-2-4-11(8-10(9)3-5-13(18)19)17-15(20)12-6-7-21-14(12)16/h2-8H,1H3,(H,17,20)(H,18,19)/b5-3+.
What are the key properties of (E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid?
(E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 305.72 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 106689551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).