(E)-3-(3-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide

C18H12FNO3 — CID 162649641

IUPAC(E)-3-(3-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C18H12FNO3/c19-14-3-1-2-12(10-14)4-8-17(21)20-15-6-7-16-13(11-15)5-9-18(22)23-16/h1-11H,(H,20,21)/b8-4+
InChIKeyOXJBLRCFWGEKML-XBXARRHUSA-N
MW309.30 g/mol
LogP3.58
Rot. Bonds3

About (E)-3-(3-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide

(E)-3-(3-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide (PubChem CID 162649641) has the molecular formula C18H12FNO3 and a molecular weight of 309.30 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
PubChem CID162649641
Molecular FormulaC18H12FNO3
Molecular Weight309.30 g/mol
Exact Mass309.08
IUPAC Name(E)-3-(3-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C18H12FNO3/c19-14-3-1-2-12(10-14)4-8-17(21)20-15-6-7-16-13(11-15)5-9-18(22)23-16/h1-11H,(H,20,21)/b8-4+
InChIKeyOXJBLRCFWGEKML-XBXARRHUSA-N
XLogP3.58
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide (CID 162649641) is (E)-3-(3-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide is O=C(/C=C/c1cccc(F)c1)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
The InChIKey is OXJBLRCFWGEKML-XBXARRHUSA-N. The full InChI is InChI=1S/C18H12FNO3/c19-14-3-1-2-12(10-14)4-8-17(21)20-15-6-7-16-13(11-15)5-9-18(22)23-16/h1-11H,(H,20,21)/b8-4+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide has a molecular weight of 309.30 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide is sourced from PubChem (CID 162649641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).