3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid

C15H12FNO4 — CID 77069448

IUPAC3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)Nc2ccc(C=CC(=O)O)c(F)c2)o1
InChIInChI=1S/C15H12FNO4/c1-9-2-6-13(21-9)15(20)17-11-5-3-10(12(16)8-11)4-7-14(18)19/h2-8H,1H3,(H,17,20)(H,18,19)
InChIKeyVIGWVULKEXCLHE-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.08
Rot. Bonds4

About 3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid

3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 77069448) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID77069448
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)Nc2ccc(C=CC(=O)O)c(F)c2)o1
InChIInChI=1S/C15H12FNO4/c1-9-2-6-13(21-9)15(20)17-11-5-3-10(12(16)8-11)4-7-14(18)19/h2-8H,1H3,(H,17,20)(H,18,19)
InChIKeyVIGWVULKEXCLHE-UHFFFAOYSA-N
XLogP3.08
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.08
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

2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 103791548
N-(3-chloro-4-fluorophenyl)-5-methylfuran-2-carboxamide
CID 844340
3-[4-(tert-butylcarbamoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 77069562
N-(3,4-dimethylphenyl)-5-methylfuran-2-carboxamide
CID 844275
3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069469
3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid
CID 77069445
3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069411
3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid
CID 77069484
(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 104781347
5-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide
CID 4800129
3-[2-fluoro-4-(piperidine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 79156921
3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 77069539

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid (CID 77069448) is 3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid is Cc1ccc(C(=O)Nc2ccc(C=CC(=O)O)c(F)c2)o1.
What is the InChIKey of 3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is VIGWVULKEXCLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c1-9-2-6-13(21-9)15(20)17-11-5-3-10(12(16)8-11)4-7-14(18)19/h2-8H,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid?
3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 289.26 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77069448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).