4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one

C22H22F3NO4 — CID 112800294

IUPAC4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one
SMILESCOCCOc1ccc(C(F)(F)F)cc1NCc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C22H22F3NO4/c1-13-8-17-15(10-21(27)30-20(17)9-14(13)2)12-26-18-11-16(22(23,24)25)4-5-19(18)29-7-6-28-3/h4-5,8-11,26H,6-7,12H2,1-3H3
InChIKeyOVGYUUWOKZJQAI-UHFFFAOYSA-N
MW421.42 g/mol
LogP5.07
Rot. Bonds7

About 4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one

4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one (PubChem CID 112800294) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one
PubChem CID112800294
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one
SMILESCOCCOc1ccc(C(F)(F)F)cc1NCc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C22H22F3NO4/c1-13-8-17-15(10-21(27)30-20(17)9-14(13)2)12-26-18-11-16(22(23,24)25)4-5-19(18)29-7-6-28-3/h4-5,8-11,26H,6-7,12H2,1-3H3
InChIKeyOVGYUUWOKZJQAI-UHFFFAOYSA-N
XLogP5.07
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one
CID 9346800
6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one
CID 7467569
4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one
CID 112804433
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 17454228
2-(2-hydroxyphenyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide
CID 52847984
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
CID 9268804
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4,5-dimethylthiophene-2-carboxamide
CID 78777792
N-benzyl-2-[(6,7-dimethyl-2-oxochromen-4-yl)methylamino]benzamide
CID 9347720
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013797
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(2-methylphenoxy)acetamide
CID 2632480
5-bromo-2-methoxy-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26983087
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 2446516

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one (CID 112800294) is 4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one is COCCOc1ccc(C(F)(F)F)cc1NCc1cc(=O)oc2cc(C)c(C)cc12.
What is the InChIKey of 4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is OVGYUUWOKZJQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4/c1-13-8-17-15(10-21(27)30-20(17)9-14(13)2)12-26-18-11-16(22(23,24)25)4-5-19(18)29-7-6-28-3/h4-5,8-11,26H,6-7,12H2,1-3H3.
What are the key properties of 4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one?
4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 421.42 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 112800294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).