8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one

C27H28F3NO5 — CID 160742843

IUPAC8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)CCc3ccc(OC(F)(F)F)cc3)c(=O)oc12
InChIInChI=1S/C27H28F3NO5/c1-17-24(34-22-11-13-31(2)14-12-22)10-6-19-15-20(26(33)35-25(17)19)16-21(32)7-3-18-4-8-23(9-5-18)36-27(28,29)30/h4-6,8-10,15,22H,3,7,11-14,16H2,1-2H3
InChIKeyRVUSKHLIHWZAST-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.22
Rot. Bonds8

About 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one

8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one (PubChem CID 160742843) has the molecular formula C27H28F3NO5 and a molecular weight of 503.52 g/mol. Its IUPAC name is 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one.

Molecular Properties

Compound Name8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one
PubChem CID160742843
Molecular FormulaC27H28F3NO5
Molecular Weight503.52 g/mol
Exact Mass503.19
IUPAC Name8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)CCc3ccc(OC(F)(F)F)cc3)c(=O)oc12
InChIInChI=1S/C27H28F3NO5/c1-17-24(34-22-11-13-31(2)14-12-22)10-6-19-15-20(26(33)35-25(17)19)16-21(32)7-3-18-4-8-23(9-5-18)36-27(28,29)30/h4-6,8-10,15,22H,3,7,11-14,16H2,1-2H3
InChIKeyRVUSKHLIHWZAST-UHFFFAOYSA-N
XLogP5.22
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
CID 146880498
3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
CID 149404995
8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-phenacylchromen-2-one
CID 122597655
3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
CID 159298762
3-[2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
CID 159020715
4-methyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]piperazine-1-carboxamide
CID 118063803
8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one
CID 158644163
benzyl N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamate
CID 53260576
3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
CID 158323108
3-[3-(2-adamantyl)-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one;N-benzyl-N-methyl-2-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]acetamide;3-(3-cyclohexyl-2-oxopropyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one;3-(3-cyclopentyl-2-oxopropyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one;N,N-dibenzyl-2-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]acetamide;3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one;8-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-(1-methylpiperidin-4-yl)oxychromen-2-one;8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-(2-oxo-4-phenylbutyl)chromen-2-one
CID 157169106
1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen
CID 144843329
N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide
CID 122220141

Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one?
The IUPAC name of 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one (CID 160742843) is 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one.
What is the SMILES notation for 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one?
The canonical SMILES for 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one is Cc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)CCc3ccc(OC(F)(F)F)cc3)c(=O)oc12.
What is the InChIKey of 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one?
The InChIKey is RVUSKHLIHWZAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO5/c1-17-24(34-22-11-13-31(2)14-12-22)10-6-19-15-20(26(33)35-25(17)19)16-21(32)7-3-18-4-8-23(9-5-18)36-27(28,29)30/h4-6,8-10,15,22H,3,7,11-14,16H2,1-2H3.
What are the key properties of 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one?
8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one has a molecular weight of 503.52 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one is sourced from PubChem (CID 160742843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).