2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide

C27H22F3NO5 — CID 2476232

IUPAC2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(-c2c(C(F)(F)F)oc3cc(OCC(=O)NCCc4ccccc4)ccc3c2=O)cc1
InChIInChI=1S/C27H22F3NO5/c1-34-19-9-7-18(8-10-19)24-25(33)21-12-11-20(15-22(21)36-26(24)27(28,29)30)35-16-23(32)31-14-13-17-5-3-2-4-6-17/h2-12,15H,13-14,16H2,1H3,(H,31,32)
InChIKeyZIZQCZRAILMECF-UHFFFAOYSA-N
MW497.47 g/mol
LogP5.23
Rot. Bonds8

About 2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide

2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide (PubChem CID 2476232) has the molecular formula C27H22F3NO5 and a molecular weight of 497.47 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide
PubChem CID2476232
Molecular FormulaC27H22F3NO5
Molecular Weight497.47 g/mol
Exact Mass497.15
IUPAC Name2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(-c2c(C(F)(F)F)oc3cc(OCC(=O)NCCc4ccccc4)ccc3c2=O)cc1
InChIInChI=1S/C27H22F3NO5/c1-34-19-9-7-18(8-10-19)24-25(33)21-12-11-20(15-22(21)36-26(24)27(28,29)30)35-16-23(32)31-14-13-17-5-3-2-4-6-17/h2-12,15H,13-14,16H2,1H3,(H,31,32)
InChIKeyZIZQCZRAILMECF-UHFFFAOYSA-N
XLogP5.23
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 1189580
N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 1193495
prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 3396308
4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid
CID 20989366
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
CID 2044468
7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 70448638
7-[(4-bromophenyl)methoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 3572340
N-benzyl-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 18165439
3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]benzoic acid
CID 45396627
N-(2-ethoxyphenyl)-2-[6-ethyl-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 2351771
2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-phenylacetamide
CID 7714067

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide (CID 2476232) is 2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide is COc1ccc(-c2c(C(F)(F)F)oc3cc(OCC(=O)NCCc4ccccc4)ccc3c2=O)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide?
The InChIKey is ZIZQCZRAILMECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO5/c1-34-19-9-7-18(8-10-19)24-25(33)21-12-11-20(15-22(21)36-26(24)27(28,29)30)35-16-23(32)31-14-13-17-5-3-2-4-6-17/h2-12,15H,13-14,16H2,1H3,(H,31,32).
What are the key properties of 2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide?
2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide has a molecular weight of 497.47 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 2476232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).