(E)-3-(2-fluoro-4-methoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide

C20H16FNO4 — CID 162671870

IUPAC(E)-3-(2-fluoro-4-methoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc3c(C)cc(=O)oc3c2)c(F)c1
InChIInChI=1S/C20H16FNO4/c1-12-9-20(24)26-18-10-14(5-7-16(12)18)22-19(23)8-4-13-3-6-15(25-2)11-17(13)21/h3-11H,1-2H3,(H,22,23)/b8-4+
InChIKeyDJHMGIJYNLTEAW-XBXARRHUSA-N
MW353.35 g/mol
LogP3.90
Rot. Bonds4

About (E)-3-(2-fluoro-4-methoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide

(E)-3-(2-fluoro-4-methoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide (PubChem CID 162671870) has the molecular formula C20H16FNO4 and a molecular weight of 353.35 g/mol. Its IUPAC name is (E)-3-(2-fluoro-4-methoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluoro-4-methoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide
PubChem CID162671870
Molecular FormulaC20H16FNO4
Molecular Weight353.35 g/mol
Exact Mass353.11
IUPAC Name(E)-3-(2-fluoro-4-methoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc3c(C)cc(=O)oc3c2)c(F)c1
InChIInChI=1S/C20H16FNO4/c1-12-9-20(24)26-18-10-14(5-7-16(12)18)22-19(23)8-4-13-3-6-15(25-2)11-17(13)21/h3-11H,1-2H3,(H,22,23)/b8-4+
InChIKeyDJHMGIJYNLTEAW-XBXARRHUSA-N
XLogP3.90
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-fluoro-4-methoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-fluoro-4-methoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide (CID 162671870) is (E)-3-(2-fluoro-4-methoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluoro-4-methoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluoro-4-methoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc3c(C)cc(=O)oc3c2)c(F)c1.
What is the InChIKey of (E)-3-(2-fluoro-4-methoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide?
The InChIKey is DJHMGIJYNLTEAW-XBXARRHUSA-N. The full InChI is InChI=1S/C20H16FNO4/c1-12-9-20(24)26-18-10-14(5-7-16(12)18)22-19(23)8-4-13-3-6-15(25-2)11-17(13)21/h3-11H,1-2H3,(H,22,23)/b8-4+.
What are the key properties of (E)-3-(2-fluoro-4-methoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide?
(E)-3-(2-fluoro-4-methoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide has a molecular weight of 353.35 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluoro-4-methoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide is sourced from PubChem (CID 162671870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).