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

C15H12FNO4 — CID 104781347

IUPAC(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1occc1C(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H12FNO4/c1-9-12(6-7-21-9)15(20)17-11-3-4-13(16)10(8-11)2-5-14(18)19/h2-8H,1H3,(H,17,20)(H,18,19)/b5-2+
InChIKeyIBBMCQDOCGKMMI-GORDUTHDSA-N
MW289.26 g/mol
LogP3.08
Rot. Bonds4

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

(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 104781347) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID104781347
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1occc1C(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H12FNO4/c1-9-12(6-7-21-9)15(20)17-11-3-4-13(16)10(8-11)2-5-14(18)19/h2-8H,1H3,(H,17,20)(H,18,19)/b5-2+
InChIKeyIBBMCQDOCGKMMI-GORDUTHDSA-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

(E)-3-[5-[(2-chlorofuran-3-carbonyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 106689551
(E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 107580197
N-(3-carbamothioyl-4-fluorophenyl)-2-methylfuran-3-carboxamide
CID 62318069
(E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 104781413
(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781376
3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 77011731
(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 113452465
(E)-3-[2-fluoro-5-(3-methoxypropanoylamino)phenyl]prop-2-enoic acid
CID 104781352
(E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 103122273
(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
CID 104781397
3-[4-methyl-3-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907525
N-(3-acetylphenyl)-2-methylfuran-3-carboxamide
CID 896770

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid (CID 104781347) is (E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid is Cc1occc1C(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is IBBMCQDOCGKMMI-GORDUTHDSA-N. The full InChI is InChI=1S/C15H12FNO4/c1-9-12(6-7-21-9)15(20)17-11-3-4-13(16)10(8-11)2-5-14(18)19/h2-8H,1H3,(H,17,20)(H,18,19)/b5-2+.
What are the key properties of (E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-[(2-methylfuran-3-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 (E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 104781347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).