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

C25H16ClF4NO4 — CID 87932138

IUPAC2-(7-chloro-6-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2c(-c3ccccc3)c(CC(=O)Nc3c(O)cc(F)cc3C(F)(F)F)c(=O)oc2cc1Cl
InChIInChI=1S/C25H16ClF4NO4/c1-12-7-15-20(11-18(12)26)35-24(34)16(22(15)13-5-3-2-4-6-13)10-21(33)31-23-17(25(28,29)30)8-14(27)9-19(23)32/h2-9,11,32H,10H2,1H3,(H,31,33)
InChIKeyYEECCSTTYFPMIJ-UHFFFAOYSA-N
MW505.85 g/mol
LogP6.47
Rot. Bonds4

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

2-(7-chloro-6-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]acetamide (PubChem CID 87932138) has the molecular formula C25H16ClF4NO4 and a molecular weight of 505.85 g/mol. Its IUPAC name is 2-(7-chloro-6-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(7-chloro-6-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]acetamide
PubChem CID87932138
Molecular FormulaC25H16ClF4NO4
Molecular Weight505.85 g/mol
Exact Mass505.07
IUPAC Name2-(7-chloro-6-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2c(-c3ccccc3)c(CC(=O)Nc3c(O)cc(F)cc3C(F)(F)F)c(=O)oc2cc1Cl
InChIInChI=1S/C25H16ClF4NO4/c1-12-7-15-20(11-18(12)26)35-24(34)16(22(15)13-5-3-2-4-6-13)10-21(33)31-23-17(25(28,29)30)8-14(27)9-19(23)32/h2-9,11,32H,10H2,1H3,(H,31,33)
InChIKeyYEECCSTTYFPMIJ-UHFFFAOYSA-N
XLogP6.47
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.85
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[7-chloro-4-(3-chlorophenyl)-6-methyl-2-oxochromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 22267268
2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 87840786
(2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid
CID 23031782
2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 22267271
2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 10187202
amino 3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate
CID 76600686
ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylamino]acetate
CID 58938251
ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylsulfonyl]acetate
CID 58938249
2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
CID 173118504
2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 22267273
(E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate
CID 22267203
ethyl (E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate
CID 10282279

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-6-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(7-chloro-6-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]acetamide (CID 87932138) is 2-(7-chloro-6-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(7-chloro-6-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(7-chloro-6-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]acetamide is Cc1cc2c(-c3ccccc3)c(CC(=O)Nc3c(O)cc(F)cc3C(F)(F)F)c(=O)oc2cc1Cl.
What is the InChIKey of 2-(7-chloro-6-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YEECCSTTYFPMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF4NO4/c1-12-7-15-20(11-18(12)26)35-24(34)16(22(15)13-5-3-2-4-6-13)10-21(33)31-23-17(25(28,29)30)8-14(27)9-19(23)32/h2-9,11,32H,10H2,1H3,(H,31,33).
What are the key properties of 2-(7-chloro-6-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]acetamide?
2-(7-chloro-6-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]acetamide has a molecular weight of 505.85 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-6-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 87932138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).