(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide

C15H12FNO3 — CID 46907512

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc(F)c1
InChIInChI=1S/C15H12FNO3/c16-11-2-1-3-12(9-11)17-15(20)7-5-10-4-6-13(18)14(19)8-10/h1-9,18-19H,(H,17,20)/b7-5+
InChIKeyPXFQYERIXZVNLU-FNORWQNLSA-N
MW273.26 g/mol
LogP2.89
Rot. Bonds3

About (E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide (PubChem CID 46907512) has the molecular formula C15H12FNO3 and a molecular weight of 273.26 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
PubChem CID46907512
Molecular FormulaC15H12FNO3
Molecular Weight273.26 g/mol
Exact Mass273.08
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc(F)c1
InChIInChI=1S/C15H12FNO3/c16-11-2-1-3-12(9-11)17-15(20)7-5-10-4-6-13(18)14(19)8-10/h1-9,18-19H,(H,17,20)/b7-5+
InChIKeyPXFQYERIXZVNLU-FNORWQNLSA-N
XLogP2.89
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3-fluorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 785785
(E)-3-(4-fluoro-3-hydroxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 163966610
(E)-N-(3-acetamidophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 2671059
(E)-3-(3-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 39471692
(E)-3-(3,5-dimethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 9072399
[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337899
(E)-3-(3,4-dihydroxyphenyl)-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359510
(E)-3-(2-fluorophenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 8761062
4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 2677129
(E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110301
4-(3-fluoroanilino)-4-oxobut-2-enoate
CID 4281248
(E)-3-(4-amino-3-hydroxyphenyl)-N-(3-chlorophenyl)prop-2-enamide
CID 67337824

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide (CID 46907512) is (E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc(F)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide?
The InChIKey is PXFQYERIXZVNLU-FNORWQNLSA-N. The full InChI is InChI=1S/C15H12FNO3/c16-11-2-1-3-12(9-11)17-15(20)7-5-10-4-6-13(18)14(19)8-10/h1-9,18-19H,(H,17,20)/b7-5+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide has a molecular weight of 273.26 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 46907512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).