1-[3-hydroxy-2,2-dimethyl-6-(3,4,5-trifluoro-2-methylbenzoyl)-3,4-dihydrochromen-4-yl]pyridin-2-one

C24H20F3NO4 — CID 88527769

IUPAC1-[3-hydroxy-2,2-dimethyl-6-(3,4,5-trifluoro-2-methylbenzoyl)-3,4-dihydrochromen-4-yl]pyridin-2-one
SMILESCc1c(C(=O)c2ccc3c(c2)C(n2ccccc2=O)C(O)C(C)(C)O3)cc(F)c(F)c1F
InChIInChI=1S/C24H20F3NO4/c1-12-14(11-16(25)20(27)19(12)26)22(30)13-7-8-17-15(10-13)21(23(31)24(2,3)32-17)28-9-5-4-6-18(28)29/h4-11,21,23,31H,1-3H3
InChIKeyGNMVGVMJKUIBBA-UHFFFAOYSA-N
MW443.42 g/mol
LogP3.93
Rot. Bonds3

About 1-[3-hydroxy-2,2-dimethyl-6-(3,4,5-trifluoro-2-methylbenzoyl)-3,4-dihydrochromen-4-yl]pyridin-2-one

1-[3-hydroxy-2,2-dimethyl-6-(3,4,5-trifluoro-2-methylbenzoyl)-3,4-dihydrochromen-4-yl]pyridin-2-one (PubChem CID 88527769) has the molecular formula C24H20F3NO4 and a molecular weight of 443.42 g/mol. Its IUPAC name is 1-[3-hydroxy-2,2-dimethyl-6-(3,4,5-trifluoro-2-methylbenzoyl)-3,4-dihydrochromen-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-hydroxy-2,2-dimethyl-6-(3,4,5-trifluoro-2-methylbenzoyl)-3,4-dihydrochromen-4-yl]pyridin-2-one
PubChem CID88527769
Molecular FormulaC24H20F3NO4
Molecular Weight443.42 g/mol
Exact Mass443.13
IUPAC Name1-[3-hydroxy-2,2-dimethyl-6-(3,4,5-trifluoro-2-methylbenzoyl)-3,4-dihydrochromen-4-yl]pyridin-2-one
SMILESCc1c(C(=O)c2ccc3c(c2)C(n2ccccc2=O)C(O)C(C)(C)O3)cc(F)c(F)c1F
InChIInChI=1S/C24H20F3NO4/c1-12-14(11-16(25)20(27)19(12)26)22(30)13-7-8-17-15(10-13)21(23(31)24(2,3)32-17)28-9-5-4-6-18(28)29/h4-11,21,23,31H,1-3H3
InChIKeyGNMVGVMJKUIBBA-UHFFFAOYSA-N
XLogP3.93
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

CID 6918324
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CID 193943
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CID 9843458
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CID 10359892
CID 10359892
CID 10504349
CID 10504349
CID 10547384
CID 10547384
CID 10806997
CID 10806997
CID 10812671
CID 10812671
CID 44329848
CID 44329848
CID 44330232
CID 44330232
CID 44330234
CID 44330234

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-2,2-dimethyl-6-(3,4,5-trifluoro-2-methylbenzoyl)-3,4-dihydrochromen-4-yl]pyridin-2-one?
The IUPAC name of 1-[3-hydroxy-2,2-dimethyl-6-(3,4,5-trifluoro-2-methylbenzoyl)-3,4-dihydrochromen-4-yl]pyridin-2-one (CID 88527769) is 1-[3-hydroxy-2,2-dimethyl-6-(3,4,5-trifluoro-2-methylbenzoyl)-3,4-dihydrochromen-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[3-hydroxy-2,2-dimethyl-6-(3,4,5-trifluoro-2-methylbenzoyl)-3,4-dihydrochromen-4-yl]pyridin-2-one?
The canonical SMILES for 1-[3-hydroxy-2,2-dimethyl-6-(3,4,5-trifluoro-2-methylbenzoyl)-3,4-dihydrochromen-4-yl]pyridin-2-one is Cc1c(C(=O)c2ccc3c(c2)C(n2ccccc2=O)C(O)C(C)(C)O3)cc(F)c(F)c1F.
What is the InChIKey of 1-[3-hydroxy-2,2-dimethyl-6-(3,4,5-trifluoro-2-methylbenzoyl)-3,4-dihydrochromen-4-yl]pyridin-2-one?
The InChIKey is GNMVGVMJKUIBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO4/c1-12-14(11-16(25)20(27)19(12)26)22(30)13-7-8-17-15(10-13)21(23(31)24(2,3)32-17)28-9-5-4-6-18(28)29/h4-11,21,23,31H,1-3H3.
What are the key properties of 1-[3-hydroxy-2,2-dimethyl-6-(3,4,5-trifluoro-2-methylbenzoyl)-3,4-dihydrochromen-4-yl]pyridin-2-one?
1-[3-hydroxy-2,2-dimethyl-6-(3,4,5-trifluoro-2-methylbenzoyl)-3,4-dihydrochromen-4-yl]pyridin-2-one has a molecular weight of 443.42 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-2,2-dimethyl-6-(3,4,5-trifluoro-2-methylbenzoyl)-3,4-dihydrochromen-4-yl]pyridin-2-one is sourced from PubChem (CID 88527769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).