5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid

C32H26N2O5 — CID 11656525

IUPAC5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid
SMILESCOc1cccc(C(=O)c2cccn2CC/C=C/c2cccc(-c3oc(-c4ccccc4)nc3C(=O)O)c2)c1
InChIInChI=1S/C32H26N2O5/c1-38-26-16-8-14-24(21-26)29(35)27-17-9-19-34(27)18-6-5-10-22-11-7-15-25(20-22)30-28(32(36)37)33-31(39-30)23-12-3-2-4-13-23/h2-5,7-17,19-21H,6,18H2,1H3,(H,36,37)/b10-5+
InChIKeyDAYAGLYEXUDAMW-BJMVGYQFSA-N
MW518.57 g/mol
LogP6.85
Rot. Bonds10

About 5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid

5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid (PubChem CID 11656525) has the molecular formula C32H26N2O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is 5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid
PubChem CID11656525
Molecular FormulaC32H26N2O5
Molecular Weight518.57 g/mol
Exact Mass518.18
IUPAC Name5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid
SMILESCOc1cccc(C(=O)c2cccn2CC/C=C/c2cccc(-c3oc(-c4ccccc4)nc3C(=O)O)c2)c1
InChIInChI=1S/C32H26N2O5/c1-38-26-16-8-14-24(21-26)29(35)27-17-9-19-34(27)18-6-5-10-22-11-7-15-25(20-22)30-28(32(36)37)33-31(39-30)23-12-3-2-4-13-23/h2-5,7-17,19-21H,6,18H2,1H3,(H,36,37)/b10-5+
InChIKeyDAYAGLYEXUDAMW-BJMVGYQFSA-N
XLogP6.85
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid (CID 11656525) is 5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid is COc1cccc(C(=O)c2cccn2CC/C=C/c2cccc(-c3oc(-c4ccccc4)nc3C(=O)O)c2)c1.
What is the InChIKey of 5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is DAYAGLYEXUDAMW-BJMVGYQFSA-N. The full InChI is InChI=1S/C32H26N2O5/c1-38-26-16-8-14-24(21-26)29(35)27-17-9-19-34(27)18-6-5-10-22-11-7-15-25(20-22)30-28(32(36)37)33-31(39-30)23-12-3-2-4-13-23/h2-5,7-17,19-21H,6,18H2,1H3,(H,36,37)/b10-5+.
What are the key properties of 5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid?
5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 518.57 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 11656525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).