6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one

C17H14F3NO3 — CID 175459381

IUPAC6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one
SMILESCc1ccc2oc(=O)c(C(O)(c3ccc(C)[nH]3)C(F)(F)F)cc2c1
InChIInChI=1S/C17H14F3NO3/c1-9-3-5-13-11(7-9)8-12(15(22)24-13)16(23,17(18,19)20)14-6-4-10(2)21-14/h3-8,21,23H,1-2H3
InChIKeyCPHGLZOVOOZNME-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.54
Rot. Bonds2

About 6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one

6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one (PubChem CID 175459381) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one.

Molecular Properties

Compound Name6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one
PubChem CID175459381
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one
SMILESCc1ccc2oc(=O)c(C(O)(c3ccc(C)[nH]3)C(F)(F)F)cc2c1
InChIInChI=1S/C17H14F3NO3/c1-9-3-5-13-11(7-9)8-12(15(22)24-13)16(23,17(18,19)20)14-6-4-10(2)21-14/h3-8,21,23H,1-2H3
InChIKeyCPHGLZOVOOZNME-UHFFFAOYSA-N
XLogP3.54
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one
CID 175459377
3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one
CID 175459388
3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one
CID 175459373
methanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 168994885
6-methyl-3-[(E)-prop-1-enyl]chromen-2-one
CID 135210411
6-methyl-2-oxochromene-3-sulfonamide
CID 141216239
3-amino-1,1,1-trifluoro-2-(5-methyl-1-benzofuran-2-yl)pentan-2-ol
CID 114733018
6-methyl-3-(3-methylphenyl)chromen-2-one
CID 56594232
2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate
CID 170530300
3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one
CID 132990964
1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
6-methyl-3-prop-2-enylchromen-2-one
CID 101488026

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one?
The IUPAC name of 6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one (CID 175459381) is 6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one.
What is the SMILES notation for 6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one?
The canonical SMILES for 6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one is Cc1ccc2oc(=O)c(C(O)(c3ccc(C)[nH]3)C(F)(F)F)cc2c1.
What is the InChIKey of 6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one?
The InChIKey is CPHGLZOVOOZNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-9-3-5-13-11(7-9)8-12(15(22)24-13)16(23,17(18,19)20)14-6-4-10(2)21-14/h3-8,21,23H,1-2H3.
What are the key properties of 6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one?
6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one has a molecular weight of 337.30 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one is sourced from PubChem (CID 175459381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).