1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid

C25H24N2O4 — CID 44564813

IUPAC1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(C)cc2C(=O)O)cc1
InChIInChI=1S/C25H24N2O4/c1-17-23(26-24(31-17)19-6-4-3-5-7-19)12-13-30-21-10-8-18(9-11-21)14-20-15-27(2)16-22(20)25(28)29/h3-11,15-16H,12-14H2,1-2H3,(H,28,29)
InChIKeyBPRDFQUYOSMPDD-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.90
Rot. Bonds8

About 1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid

1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid (PubChem CID 44564813) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid
PubChem CID44564813
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(C)cc2C(=O)O)cc1
InChIInChI=1S/C25H24N2O4/c1-17-23(26-24(31-17)19-6-4-3-5-7-19)12-13-30-21-10-8-18(9-11-21)14-20-15-27(2)16-22(20)25(28)29/h3-11,15-16H,12-14H2,1-2H3,(H,28,29)
InChIKeyBPRDFQUYOSMPDD-UHFFFAOYSA-N
XLogP4.90
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid (CID 44564813) is 1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(C)cc2C(=O)O)cc1.
What is the InChIKey of 1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid?
The InChIKey is BPRDFQUYOSMPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-17-23(26-24(31-17)19-6-4-3-5-7-19)12-13-30-21-10-8-18(9-11-21)14-20-15-27(2)16-22(20)25(28)29/h3-11,15-16H,12-14H2,1-2H3,(H,28,29).
What are the key properties of 1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid?
1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid has a molecular weight of 416.48 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 44564813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).