3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid

C16H12FNO3 — CID 76907482

IUPAC3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)c2ccccc2)c(F)c1
InChIInChI=1S/C16H12FNO3/c17-13-10-11(7-9-15(19)20)6-8-14(13)18-16(21)12-4-2-1-3-5-12/h1-10H,(H,18,21)(H,19,20)
InChIKeyJQCGRUGYGNGRKZ-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.18
Rot. Bonds4

About 3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid

3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid (PubChem CID 76907482) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid
PubChem CID76907482
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)c2ccccc2)c(F)c1
InChIInChI=1S/C16H12FNO3/c17-13-10-11(7-9-15(19)20)6-8-14(13)18-16(21)12-4-2-1-3-5-12/h1-10H,(H,18,21)(H,19,20)
InChIKeyJQCGRUGYGNGRKZ-UHFFFAOYSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
(E)-3-[3-fluoro-4-[(3-methylimidazole-4-carbonyl)amino]phenyl]prop-2-enoic acid
CID 103512016
3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 76907775
3-[4-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79683843
3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76907595
3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236
(E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 109375031
3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 77052484
(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
CID 91757423
(E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid
CID 15945854
1-N,4-N-bis(2,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 3596826
3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid
CID 76907410

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid (CID 76907482) is 3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid is O=C(O)C=Cc1ccc(NC(=O)c2ccccc2)c(F)c1.
What is the InChIKey of 3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid?
The InChIKey is JQCGRUGYGNGRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c17-13-10-11(7-9-15(19)20)6-8-14(13)18-16(21)12-4-2-1-3-5-12/h1-10H,(H,18,21)(H,19,20).
What are the key properties of 3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid?
3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid has a molecular weight of 285.27 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 76907482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).