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

C30H26N2O4 — CID 23402760

IUPAC4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)cc2C(=O)O)c1
InChIInChI=1S/C30H26N2O4/c1-21-28(31-29(36-21)23-10-4-2-5-11-23)15-16-35-26-14-8-9-22(18-26)17-24-19-32(20-27(24)30(33)34)25-12-6-3-7-13-25/h2-14,18-20H,15-17H2,1H3,(H,33,34)
InChIKeyLMXWFBBGEFYBBL-UHFFFAOYSA-N
MW478.55 g/mol
LogP6.35
Rot. Bonds9

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

4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid (PubChem CID 23402760) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid
PubChem CID23402760
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)cc2C(=O)O)c1
InChIInChI=1S/C30H26N2O4/c1-21-28(31-29(36-21)23-10-4-2-5-11-23)15-16-35-26-14-8-9-22(18-26)17-24-19-32(20-27(24)30(33)34)25-12-6-3-7-13-25/h2-14,18-20H,15-17H2,1H3,(H,33,34)
InChIKeyLMXWFBBGEFYBBL-UHFFFAOYSA-N
XLogP6.35
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid (CID 23402760) is 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)cc2C(=O)O)c1.
What is the InChIKey of 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid?
The InChIKey is LMXWFBBGEFYBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4/c1-21-28(31-29(36-21)23-10-4-2-5-11-23)15-16-35-26-14-8-9-22(18-26)17-24-19-32(20-27(24)30(33)34)25-12-6-3-7-13-25/h2-14,18-20H,15-17H2,1H3,(H,33,34).
What are the key properties of 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid?
4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 23402760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).