2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide

C21H18F3NO5 — CID 4971234

IUPAC2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C)c12
InChIInChI=1S/C21H18F3NO5/c1-11-8-16(28-3)19-12(2)15(20(27)29-17(19)9-11)10-18(26)25-13-4-6-14(7-5-13)30-21(22,23)24/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyNVIXANWPNNNUNK-UHFFFAOYSA-N
MW421.37 g/mol
LogP4.50
Rot. Bonds5

About 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide

2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 4971234) has the molecular formula C21H18F3NO5 and a molecular weight of 421.37 g/mol. Its IUPAC name is 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID4971234
Molecular FormulaC21H18F3NO5
Molecular Weight421.37 g/mol
Exact Mass421.11
IUPAC Name2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C)c12
InChIInChI=1S/C21H18F3NO5/c1-11-8-16(28-3)19-12(2)15(20(27)29-17(19)9-11)10-18(26)25-13-4-6-14(7-5-13)30-21(22,23)24/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyNVIXANWPNNNUNK-UHFFFAOYSA-N
XLogP4.50
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 6226280
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(4-fluorophenyl)acetamide
CID 4971132
N-(3-chlorophenyl)-2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4970017
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(3-methylbutyl)acetamide
CID 4967829
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 4869246
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 6227079
2-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9404556
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 4895545
N-(4-methoxyphenyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46484833
5-methoxy-4,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)chromen-2-one
CID 4914020
2-(2,3,4,5,6-pentafluorophenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5010640
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(1-methylindol-4-yl)acetamide
CID 52905120

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 4971234) is 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide is COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C)c12.
What is the InChIKey of 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is NVIXANWPNNNUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5/c1-11-8-16(28-3)19-12(2)15(20(27)29-17(19)9-11)10-18(26)25-13-4-6-14(7-5-13)30-21(22,23)24/h4-9H,10H2,1-3H3,(H,25,26).
What are the key properties of 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 421.37 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 4971234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).