3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid

C14H10FNO4 — CID 76988155

IUPAC3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1ccco1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H10FNO4/c15-11-8-9(14(18)19)3-5-12(11)16-13(17)6-4-10-2-1-7-20-10/h1-8H,(H,16,17)(H,18,19)
InChIKeyCGNJXDUFOCMOAU-UHFFFAOYSA-N
MW275.24 g/mol
LogP2.77
Rot. Bonds4

About 3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid

3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid (PubChem CID 76988155) has the molecular formula C14H10FNO4 and a molecular weight of 275.24 g/mol. Its IUPAC name is 3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid
PubChem CID76988155
Molecular FormulaC14H10FNO4
Molecular Weight275.24 g/mol
Exact Mass275.06
IUPAC Name3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1ccco1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H10FNO4/c15-11-8-9(14(18)19)3-5-12(11)16-13(17)6-4-10-2-1-7-20-10/h1-8H,(H,16,17)(H,18,19)
InChIKeyCGNJXDUFOCMOAU-UHFFFAOYSA-N
XLogP2.77
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 52.77
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-(furan-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 4799293
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
CID 748204
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid
CID 45345795
(E)-N-(5-fluoro-2-methylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 2683689
(E)-N-(5-bromo-4-fluoro-2-methylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 103274604
(E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 22776560
(E)-3-(furan-2-yl)-N-[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]naphthalen-1-yl]prop-2-enamide
CID 1326165
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid
CID 76988149
(E)-N-(3-chloro-4-fluorophenyl)-3-(furan-2-yl)prop-2-enamide
CID 802779
N-(4-bromo-3-fluorophenyl)-3-(furan-2-yl)prop-2-enamide
CID 77069436
dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
CID 5342219

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid (CID 76988155) is 3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid is O=C(C=Cc1ccco1)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid?
The InChIKey is CGNJXDUFOCMOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4/c15-11-8-9(14(18)19)3-5-12(11)16-13(17)6-4-10-2-1-7-20-10/h1-8H,(H,16,17)(H,18,19).
What are the key properties of 3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid?
3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid has a molecular weight of 275.24 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 76988155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).