7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one

C19H16F3NO4 — CID 2610944

IUPAC7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1CC(F)(F)F
InChIInChI=1S/C19H16F3NO4/c1-11-7-15(12(2)23(11)10-19(20,21)22)16(24)9-26-14-5-3-13-4-6-18(25)27-17(13)8-14/h3-8H,9-10H2,1-2H3
InChIKeyHVUIETMYVJAWQW-UHFFFAOYSA-N
MW379.33 g/mol
LogP4.04
Rot. Bonds5

About 7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one

7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 2610944) has the molecular formula C19H16F3NO4 and a molecular weight of 379.33 g/mol. Its IUPAC name is 7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
PubChem CID2610944
Molecular FormulaC19H16F3NO4
Molecular Weight379.33 g/mol
Exact Mass379.10
IUPAC Name7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1CC(F)(F)F
InChIInChI=1S/C19H16F3NO4/c1-11-7-15(12(2)23(11)10-19(20,21)22)16(24)9-26-14-5-3-13-4-6-18(25)27-17(13)8-14/h3-8H,9-10H2,1-2H3
InChIKeyHVUIETMYVJAWQW-UHFFFAOYSA-N
XLogP4.04
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2398662
3-[3-[2-(2-Carbamoylphenoxy)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]propanoic acid methyl ester
CID 2475619
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508
[2-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2534686
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 2549015
7-[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 2610946
[2-[2,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2625080
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704908
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-propanoylphenoxy)acetate
CID 9326342
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8605707
2-(2-(1-Cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy)benzonitrile
CID 8001631
7-[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one
CID 2108892

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one (CID 2610944) is 7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one is Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1CC(F)(F)F.
What is the InChIKey of 7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is HVUIETMYVJAWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO4/c1-11-7-15(12(2)23(11)10-19(20,21)22)16(24)9-26-14-5-3-13-4-6-18(25)27-17(13)8-14/h3-8H,9-10H2,1-2H3.
What are the key properties of 7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 379.33 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 2610944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).