2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid

C17H14N2O4 — CID 174548092

IUPAC2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid
SMILESCc1onc(-c2ccccc2)c1C(=O)c1c[nH]c(CC(=O)O)c1
InChIInChI=1S/C17H14N2O4/c1-10-15(16(19-23-10)11-5-3-2-4-6-11)17(22)12-7-13(18-9-12)8-14(20)21/h2-7,9,18H,8H2,1H3,(H,20,21)
InChIKeyLZOBKLJTOIADSM-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.84
Rot. Bonds5

About 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid

2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid (PubChem CID 174548092) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid
PubChem CID174548092
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid
SMILESCc1onc(-c2ccccc2)c1C(=O)c1c[nH]c(CC(=O)O)c1
InChIInChI=1S/C17H14N2O4/c1-10-15(16(19-23-10)11-5-3-2-4-6-11)17(22)12-7-13(18-9-12)8-14(20)21/h2-7,9,18H,8H2,1H3,(H,20,21)
InChIKeyLZOBKLJTOIADSM-UHFFFAOYSA-N
XLogP2.84
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid (CID 174548092) is 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid is Cc1onc(-c2ccccc2)c1C(=O)c1c[nH]c(CC(=O)O)c1.
What is the InChIKey of 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid?
The InChIKey is LZOBKLJTOIADSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-10-15(16(19-23-10)11-5-3-2-4-6-11)17(22)12-7-13(18-9-12)8-14(20)21/h2-7,9,18H,8H2,1H3,(H,20,21).
What are the key properties of 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid?
2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid has a molecular weight of 310.31 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid is sourced from PubChem (CID 174548092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).