1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one

C20H18F3NO3 — CID 2633443

IUPAC1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1cc2oc(=O)cc(Cn3cc(C(F)(F)F)ccc3=O)c2cc1C(C)C
InChIInChI=1S/C20H18F3NO3/c1-11(2)15-8-16-13(7-19(26)27-17(16)6-12(15)3)9-24-10-14(20(21,22)23)4-5-18(24)25/h4-8,10-11H,9H2,1-3H3
InChIKeyKBYXOGPETHWKCU-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.45
Rot. Bonds3

About 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one

1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 2633443) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID2633443
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1cc2oc(=O)cc(Cn3cc(C(F)(F)F)ccc3=O)c2cc1C(C)C
InChIInChI=1S/C20H18F3NO3/c1-11(2)15-8-16-13(7-19(26)27-17(16)6-12(15)3)9-24-10-14(20(21,22)23)4-5-18(24)25/h4-8,10-11H,9H2,1-3H3
InChIKeyKBYXOGPETHWKCU-UHFFFAOYSA-N
XLogP4.45
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 2467447
4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 51242084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3455660
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2653842
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate
CID 4043070
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4787087
3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 2458121
4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8919865
4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2630600
3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 27144375
6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one
CID 7467569

Frequently Asked Questions

What is the IUPAC name of 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one (CID 2633443) is 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one is Cc1cc2oc(=O)cc(Cn3cc(C(F)(F)F)ccc3=O)c2cc1C(C)C.
What is the InChIKey of 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is KBYXOGPETHWKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-11(2)15-8-16-13(7-19(26)27-17(16)6-12(15)3)9-24-10-14(20(21,22)23)4-5-18(24)25/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one?
1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 377.36 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 2633443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).