3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one

C17H14F3NO3 — CID 175459377

IUPAC3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one
SMILESCc1cc(C)c(C(O)(c2cc3ccccc3oc2=O)C(F)(F)F)[nH]1
InChIInChI=1S/C17H14F3NO3/c1-9-7-10(2)21-14(9)16(23,17(18,19)20)12-8-11-5-3-4-6-13(11)24-15(12)22/h3-8,21,23H,1-2H3
InChIKeyXMZFOUGGJLYYFZ-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.54
Rot. Bonds2

About 3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one

3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one (PubChem CID 175459377) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one.

Molecular Properties

Compound Name3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one
PubChem CID175459377
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one
SMILESCc1cc(C)c(C(O)(c2cc3ccccc3oc2=O)C(F)(F)F)[nH]1
InChIInChI=1S/C17H14F3NO3/c1-9-7-10(2)21-14(9)16(23,17(18,19)20)12-8-11-5-3-4-6-13(11)24-15(12)22/h3-8,21,23H,1-2H3
InChIKeyXMZFOUGGJLYYFZ-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-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one
CID 175459373
6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one
CID 175459381
3-(trichloromethyl)chromen-2-one
CID 90255631
dihydroxy(oxo)phosphanium;3-methylchromen-2-one
CID 175149371
ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate
CID 59378736
3-(1-benzofuran-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide
CID 32695433
3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one
CID 10405622
3-trimethylsilylchromen-2-one
CID 71378789
2-(2-oxochromen-3-yl)acetyl bromide
CID 166175025
2,2,2-trifluoro-N-methyl-N-[2-methyl-5-(2-oxochromen-3-yl)phenyl]acetamide
CID 91688893
3-(4-tert-butylbenzoyl)chromen-2-one
CID 132581750
3-[(4-fluorophenyl)methylideneamino]chromen-2-one
CID 15930943

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one?
The IUPAC name of 3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one (CID 175459377) is 3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one.
What is the SMILES notation for 3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one?
The canonical SMILES for 3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one is Cc1cc(C)c(C(O)(c2cc3ccccc3oc2=O)C(F)(F)F)[nH]1.
What is the InChIKey of 3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one?
The InChIKey is XMZFOUGGJLYYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-9-7-10(2)21-14(9)16(23,17(18,19)20)12-8-11-5-3-4-6-13(11)24-15(12)22/h3-8,21,23H,1-2H3.
What are the key properties of 3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one?
3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]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 3-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one is sourced from PubChem (CID 175459377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).