3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one

C19H18F3NO3 — CID 175459373

IUPAC3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one
SMILESCCc1c(C)[nH]c(C(O)(c2cc3ccccc3oc2=O)C(F)(F)F)c1C
InChIInChI=1S/C19H18F3NO3/c1-4-13-10(2)16(23-11(13)3)18(25,19(20,21)22)14-9-12-7-5-6-8-15(12)26-17(14)24/h5-9,23,25H,4H2,1-3H3
InChIKeyQFBMKSRCOYWDSI-UHFFFAOYSA-N
MW365.35 g/mol
LogP4.10
Rot. Bonds3

About 3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one

3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one (PubChem CID 175459373) has the molecular formula C19H18F3NO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is 3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one.

Molecular Properties

Compound Name3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one
PubChem CID175459373
Molecular FormulaC19H18F3NO3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one
SMILESCCc1c(C)[nH]c(C(O)(c2cc3ccccc3oc2=O)C(F)(F)F)c1C
InChIInChI=1S/C19H18F3NO3/c1-4-13-10(2)16(23-11(13)3)18(25,19(20,21)22)14-9-12-7-5-6-8-15(12)26-17(14)24/h5-9,23,25H,4H2,1-3H3
InChIKeyQFBMKSRCOYWDSI-UHFFFAOYSA-N
XLogP4.10
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 54.10
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
2-(1-benzofuran-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 63613792
3-(trichloromethyl)chromen-2-one
CID 90255631
ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate
CID 59378736
2-(2-oxochromen-3-yl)acetyl bromide
CID 166175025
dihydroxy(oxo)phosphanium;3-methylchromen-2-one
CID 175149371
N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide
CID 51198607
3-(hydroxymethyl)chromen-2-one
CID 22921481
2-amino-1-(1-benzofuran-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 114737015
[(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate
CID 122472899
ethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate
CID 63089558

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one?
The IUPAC name of 3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one (CID 175459373) is 3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one.
What is the SMILES notation for 3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one?
The canonical SMILES for 3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one is CCc1c(C)[nH]c(C(O)(c2cc3ccccc3oc2=O)C(F)(F)F)c1C.
What is the InChIKey of 3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one?
The InChIKey is QFBMKSRCOYWDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3/c1-4-13-10(2)16(23-11(13)3)18(25,19(20,21)22)14-9-12-7-5-6-8-15(12)26-17(14)24/h5-9,23,25H,4H2,1-3H3.
What are the key properties of 3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one?
3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one has a molecular weight of 365.35 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]chromen-2-one is sourced from PubChem (CID 175459373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).