2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid

C23H23NO3 — CID 18424259

IUPAC2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(C(=O)c2ccc(C(C)C(=O)O)n2Cc2ccccc2)cc1C
InChIInChI=1S/C23H23NO3/c1-15-9-10-19(13-16(15)2)22(25)21-12-11-20(17(3)23(26)27)24(21)14-18-7-5-4-6-8-18/h4-13,17H,14H2,1-3H3,(H,26,27)
InChIKeyKVNSYCDOILZNHU-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.57
Rot. Bonds6

About 2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid

2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid (PubChem CID 18424259) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid
PubChem CID18424259
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(C(=O)c2ccc(C(C)C(=O)O)n2Cc2ccccc2)cc1C
InChIInChI=1S/C23H23NO3/c1-15-9-10-19(13-16(15)2)22(25)21-12-11-20(17(3)23(26)27)24(21)14-18-7-5-4-6-8-18/h4-13,17H,14H2,1-3H3,(H,26,27)
InChIKeyKVNSYCDOILZNHU-UHFFFAOYSA-N
XLogP4.57
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid (CID 18424259) is 2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid is Cc1ccc(C(=O)c2ccc(C(C)C(=O)O)n2Cc2ccccc2)cc1C.
What is the InChIKey of 2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid?
The InChIKey is KVNSYCDOILZNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-15-9-10-19(13-16(15)2)22(25)21-12-11-20(17(3)23(26)27)24(21)14-18-7-5-4-6-8-18/h4-13,17H,14H2,1-3H3,(H,26,27).
What are the key properties of 2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid?
2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid has a molecular weight of 361.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-(3,4-dimethylbenzoyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 18424259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).