2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid

C19H18F3NO4 — CID 151382279

IUPAC2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C(C)C(=O)O)c3c2COC3)c(=O)n1C
InChIInChI=1S/C19H18F3NO4/c1-9-6-15(19(20,21)22)16(17(24)23(9)3)12-5-4-11(10(2)18(25)26)13-7-27-8-14(12)13/h4-6,10H,7-8H2,1-3H3,(H,25,26)
InChIKeyOSRBXENEPBBDEF-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.60
Rot. Bonds3

About 2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid

2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid (PubChem CID 151382279) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is 2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
PubChem CID151382279
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C(C)C(=O)O)c3c2COC3)c(=O)n1C
InChIInChI=1S/C19H18F3NO4/c1-9-6-15(19(20,21)22)16(17(24)23(9)3)12-5-4-11(10(2)18(25)26)13-7-27-8-14(12)13/h4-6,10H,7-8H2,1-3H3,(H,25,26)
InChIKeyOSRBXENEPBBDEF-UHFFFAOYSA-N
XLogP3.60
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
The IUPAC name of 2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid (CID 151382279) is 2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid.
What is the SMILES notation for 2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
The canonical SMILES for 2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(C(C)C(=O)O)c3c2COC3)c(=O)n1C.
What is the InChIKey of 2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
The InChIKey is OSRBXENEPBBDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-9-6-15(19(20,21)22)16(17(24)23(9)3)12-5-4-11(10(2)18(25)26)13-7-27-8-14(12)13/h4-6,10H,7-8H2,1-3H3,(H,25,26).
What are the key properties of 2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid has a molecular weight of 381.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid is sourced from PubChem (CID 151382279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).