2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide

C25H16BrF4NO3 — CID 22267271

IUPAC2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2oc(=O)c(CC(=O)Nc3ccc(F)cc3C(F)(F)F)c(-c3ccccc3)c2cc1Br
InChIInChI=1S/C25H16BrF4NO3/c1-13-9-21-16(11-19(13)26)23(14-5-3-2-4-6-14)17(24(33)34-21)12-22(32)31-20-8-7-15(27)10-18(20)25(28,29)30/h2-11H,12H2,1H3,(H,31,32)
InChIKeyRIURHKSYQWZUII-UHFFFAOYSA-N
MW534.30 g/mol
LogP6.87
Rot. Bonds4

About 2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide

2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 22267271) has the molecular formula C25H16BrF4NO3 and a molecular weight of 534.30 g/mol. Its IUPAC name is 2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
PubChem CID22267271
Molecular FormulaC25H16BrF4NO3
Molecular Weight534.30 g/mol
Exact Mass533.02
IUPAC Name2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2oc(=O)c(CC(=O)Nc3ccc(F)cc3C(F)(F)F)c(-c3ccccc3)c2cc1Br
InChIInChI=1S/C25H16BrF4NO3/c1-13-9-21-16(11-19(13)26)23(14-5-3-2-4-6-14)17(24(33)34-21)12-22(32)31-20-8-7-15(27)10-18(20)25(28,29)30/h2-11H,12H2,1H3,(H,31,32)
InChIKeyRIURHKSYQWZUII-UHFFFAOYSA-N
XLogP6.87
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.30
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide (CID 22267271) is 2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide is Cc1cc2oc(=O)c(CC(=O)Nc3ccc(F)cc3C(F)(F)F)c(-c3ccccc3)c2cc1Br.
What is the InChIKey of 2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RIURHKSYQWZUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrF4NO3/c1-13-9-21-16(11-19(13)26)23(14-5-3-2-4-6-14)17(24(33)34-21)12-22(32)31-20-8-7-15(27)10-18(20)25(28,29)30/h2-11H,12H2,1H3,(H,31,32).
What are the key properties of 2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide?
2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 534.30 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 22267271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).