2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid

C22H19NO4 — CID 46227794

IUPAC2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1ccc(-c2ccc(/C=C/C(=O)O)cc2)c(C(=O)O)c1
InChIInChI=1S/C22H19NO4/c1-14-3-4-15(2)23(14)18-10-11-19(20(13-18)22(26)27)17-8-5-16(6-9-17)7-12-21(24)25/h3-13H,1-2H3,(H,24,25)(H,26,27)/b12-7+
InChIKeyLAEBYYZZAGMFCM-KPKJPENVSA-N
MW361.40 g/mol
LogP4.56
Rot. Bonds5

About 2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid

2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 46227794) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID46227794
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1ccc(-c2ccc(/C=C/C(=O)O)cc2)c(C(=O)O)c1
InChIInChI=1S/C22H19NO4/c1-14-3-4-15(2)23(14)18-10-11-19(20(13-18)22(26)27)17-8-5-16(6-9-17)7-12-21(24)25/h3-13H,1-2H3,(H,24,25)(H,26,27)/b12-7+
InChIKeyLAEBYYZZAGMFCM-KPKJPENVSA-N
XLogP4.56
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 46227794) is 2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1ccc(-c2ccc(/C=C/C(=O)O)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is LAEBYYZZAGMFCM-KPKJPENVSA-N. The full InChI is InChI=1S/C22H19NO4/c1-14-3-4-15(2)23(14)18-10-11-19(20(13-18)22(26)27)17-8-5-16(6-9-17)7-12-21(24)25/h3-13H,1-2H3,(H,24,25)(H,26,27)/b12-7+.
What are the key properties of 2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 361.40 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-carboxyethenyl]phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 46227794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).