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

C28H21F3N2O3 — CID 142108478

IUPAC2-[6-(cyanomethyl)-7-methyl-2-oxo-4-phenylchromen-3-yl]-N-[4-methyl-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(NC(=O)Cc2c(-c3ccccc3)c3cc(CC#N)c(C)cc3oc2=O)c(C(F)(F)F)c1
InChIInChI=1S/C28H21F3N2O3/c1-16-8-9-23(22(12-16)28(29,30)31)33-25(34)15-21-26(18-6-4-3-5-7-18)20-14-19(10-11-32)17(2)13-24(20)36-27(21)35/h3-9,12-14H,10,15H2,1-2H3,(H,33,34)
InChIKeyOVGUWHLORPGREE-UHFFFAOYSA-N
MW490.48 g/mol
LogP6.34
Rot. Bonds5

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

2-[6-(cyanomethyl)-7-methyl-2-oxo-4-phenylchromen-3-yl]-N-[4-methyl-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 142108478) has the molecular formula C28H21F3N2O3 and a molecular weight of 490.48 g/mol. Its IUPAC name is 2-[6-(cyanomethyl)-7-methyl-2-oxo-4-phenylchromen-3-yl]-N-[4-methyl-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[6-(cyanomethyl)-7-methyl-2-oxo-4-phenylchromen-3-yl]-N-[4-methyl-2-(trifluoromethyl)phenyl]acetamide
PubChem CID142108478
Molecular FormulaC28H21F3N2O3
Molecular Weight490.48 g/mol
Exact Mass490.15
IUPAC Name2-[6-(cyanomethyl)-7-methyl-2-oxo-4-phenylchromen-3-yl]-N-[4-methyl-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(NC(=O)Cc2c(-c3ccccc3)c3cc(CC#N)c(C)cc3oc2=O)c(C(F)(F)F)c1
InChIInChI=1S/C28H21F3N2O3/c1-16-8-9-23(22(12-16)28(29,30)31)33-25(34)15-21-26(18-6-4-3-5-7-18)20-14-19(10-11-32)17(2)13-24(20)36-27(21)35/h3-9,12-14H,10,15H2,1-2H3,(H,33,34)
InChIKeyOVGUWHLORPGREE-UHFFFAOYSA-N
XLogP6.34
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(cyanomethyl)-7-methyl-2-oxo-4-phenylchromen-3-yl]-N-[4-methyl-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[6-(cyanomethyl)-7-methyl-2-oxo-4-phenylchromen-3-yl]-N-[4-methyl-2-(trifluoromethyl)phenyl]acetamide (CID 142108478) is 2-[6-(cyanomethyl)-7-methyl-2-oxo-4-phenylchromen-3-yl]-N-[4-methyl-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[6-(cyanomethyl)-7-methyl-2-oxo-4-phenylchromen-3-yl]-N-[4-methyl-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[6-(cyanomethyl)-7-methyl-2-oxo-4-phenylchromen-3-yl]-N-[4-methyl-2-(trifluoromethyl)phenyl]acetamide is Cc1ccc(NC(=O)Cc2c(-c3ccccc3)c3cc(CC#N)c(C)cc3oc2=O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[6-(cyanomethyl)-7-methyl-2-oxo-4-phenylchromen-3-yl]-N-[4-methyl-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OVGUWHLORPGREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O3/c1-16-8-9-23(22(12-16)28(29,30)31)33-25(34)15-21-26(18-6-4-3-5-7-18)20-14-19(10-11-32)17(2)13-24(20)36-27(21)35/h3-9,12-14H,10,15H2,1-2H3,(H,33,34).
What are the key properties of 2-[6-(cyanomethyl)-7-methyl-2-oxo-4-phenylchromen-3-yl]-N-[4-methyl-2-(trifluoromethyl)phenyl]acetamide?
2-[6-(cyanomethyl)-7-methyl-2-oxo-4-phenylchromen-3-yl]-N-[4-methyl-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 490.48 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyanomethyl)-7-methyl-2-oxo-4-phenylchromen-3-yl]-N-[4-methyl-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 142108478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).