7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide

C20H14F2N2O4 — CID 166405163

IUPAC7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2c(C)c3ccc(F)cc3oc2=O)ccc1F
InChIInChI=1S/C20H14F2N2O4/c1-3-17(25)24-15-9-12(5-7-14(15)22)23-19(26)18-10(2)13-6-4-11(21)8-16(13)28-20(18)27/h3-9H,1H2,2H3,(H,23,26)(H,24,25)
InChIKeyVSFPSVUYZLKUKI-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.76
Rot. Bonds4

About 7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide

7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide (PubChem CID 166405163) has the molecular formula C20H14F2N2O4 and a molecular weight of 384.34 g/mol. Its IUPAC name is 7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide
PubChem CID166405163
Molecular FormulaC20H14F2N2O4
Molecular Weight384.34 g/mol
Exact Mass384.09
IUPAC Name7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2c(C)c3ccc(F)cc3oc2=O)ccc1F
InChIInChI=1S/C20H14F2N2O4/c1-3-17(25)24-15-9-12(5-7-14(15)22)23-19(26)18-10(2)13-6-4-11(21)8-16(13)28-20(18)27/h3-9H,1H2,2H3,(H,23,26)(H,24,25)
InChIKeyVSFPSVUYZLKUKI-UHFFFAOYSA-N
XLogP3.76
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.76
H-Bond Donors ≤ 52
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 7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide?
The IUPAC name of 7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide (CID 166405163) is 7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for 7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide?
The canonical SMILES for 7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide is C=CC(=O)Nc1cc(NC(=O)c2c(C)c3ccc(F)cc3oc2=O)ccc1F.
What is the InChIKey of 7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide?
The InChIKey is VSFPSVUYZLKUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O4/c1-3-17(25)24-15-9-12(5-7-14(15)22)23-19(26)18-10(2)13-6-4-11(21)8-16(13)28-20(18)27/h3-9H,1H2,2H3,(H,23,26)(H,24,25).
What are the key properties of 7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide?
7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide has a molecular weight of 384.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-4-methyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 166405163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).