3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid

C16H15NO4 — CID 77064776

IUPAC3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1C(=O)NCc1ccco1
InChIInChI=1S/C16H15NO4/c1-11-4-5-12(6-7-15(18)19)9-14(11)16(20)17-10-13-3-2-8-21-13/h2-9H,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyMXAHBUPRWQROBO-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.62
Rot. Bonds5

About 3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid

3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid (PubChem CID 77064776) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
PubChem CID77064776
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1C(=O)NCc1ccco1
InChIInChI=1S/C16H15NO4/c1-11-4-5-12(6-7-15(18)19)9-14(11)16(20)17-10-13-3-2-8-21-13/h2-9H,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyMXAHBUPRWQROBO-UHFFFAOYSA-N
XLogP2.62
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.62
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

5-amino-N-(furan-2-ylmethyl)-2-methylbenzamide
CID 61290383
N-(furan-2-ylmethyl)-2,4,5-trimethylbenzamide
CID 95970655
3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid
CID 77064719
N-(furan-2-ylmethyl)-2-methyl-5-sulfamoylbenzamide
CID 24539616
N-(furan-2-ylmethyl)-2-methylfuran-3-carboxamide
CID 845080
N-(furan-2-ylmethyl)-2-[3-(4-methylphenyl)prop-2-enoylamino]benzamide
CID 5115759
3-bromo-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 935017
N-(furan-2-ylmethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 51160479
N-(furan-2-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697610
N-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxamide
CID 110766123
3-acetamido-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 27244504
3-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019525

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid (CID 77064776) is 3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid is Cc1ccc(C=CC(=O)O)cc1C(=O)NCc1ccco1.
What is the InChIKey of 3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid?
The InChIKey is MXAHBUPRWQROBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-11-4-5-12(6-7-15(18)19)9-14(11)16(20)17-10-13-3-2-8-21-13/h2-9H,10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid?
3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77064776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).