3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one

C18H16F3NO4 — CID 175459388

IUPAC3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2cc(C(O)(c3cc(C)[nH]c3C)C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C18H16F3NO4/c1-9-6-13(10(2)22-9)17(24,18(19,20)21)14-7-11-4-5-12(25-3)8-15(11)26-16(14)23/h4-8,22,24H,1-3H3
InChIKeyUSZBHZUSXLCWHE-UHFFFAOYSA-N
MW367.32 g/mol
LogP3.54
Rot. Bonds3

About 3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one

3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one (PubChem CID 175459388) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is 3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one
PubChem CID175459388
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Name3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2cc(C(O)(c3cc(C)[nH]c3C)C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C18H16F3NO4/c1-9-6-13(10(2)22-9)17(24,18(19,20)21)14-7-11-4-5-12(25-3)8-15(11)26-16(14)23/h4-8,22,24H,1-3H3
InChIKeyUSZBHZUSXLCWHE-UHFFFAOYSA-N
XLogP3.54
TPSA75.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-hydroxy-5-methoxyphenyl)-7-methoxychromen-2-one
CID 156776464
3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
CID 10869021
7-methoxy-3-prop-1-en-2-ylchromen-2-one
CID 24787160
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
7-methoxy-2-oxochromene-3-carbaldehyde
CID 10420437
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
CID 86657006
7-methoxy-3-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)chromen-2-one
CID 142841547
3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one
CID 102200353
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
N-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 100795284
2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid
CID 20823648

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one?
The IUPAC name of 3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one (CID 175459388) is 3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one?
The canonical SMILES for 3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one is COc1ccc2cc(C(O)(c3cc(C)[nH]c3C)C(F)(F)F)c(=O)oc2c1.
What is the InChIKey of 3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one?
The InChIKey is USZBHZUSXLCWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4/c1-9-6-13(10(2)22-9)17(24,18(19,20)21)14-7-11-4-5-12(25-3)8-15(11)26-16(14)23/h4-8,22,24H,1-3H3.
What are the key properties of 3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one?
3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one has a molecular weight of 367.32 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethyl-1H-pyrrol-3-yl)-2,2,2-trifluoro-1-hydroxyethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 175459388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).