4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate

C21H17NO4-2 — CID 4642881

IUPAC4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate
SMILESCc1ccc(-c2ccc(CCC(=O)[O-])n2-c2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C21H19NO4/c1-14-2-4-15(5-3-14)19-12-10-18(11-13-20(23)24)22(19)17-8-6-16(7-9-17)21(25)26/h2-10,12H,11,13H2,1H3,(H,23,24)(H,25,26)/p-2
InChIKeyNXNMRMWZQDVZGA-UHFFFAOYSA-L
MW347.37 g/mol
LogP1.50
Rot. Bonds6

About 4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate

4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate (PubChem CID 4642881) has the molecular formula C21H17NO4-2 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate.

Molecular Properties

Compound Name4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate
PubChem CID4642881
Molecular FormulaC21H17NO4-2
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate
SMILESCc1ccc(-c2ccc(CCC(=O)[O-])n2-c2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C21H19NO4/c1-14-2-4-15(5-3-14)19-12-10-18(11-13-20(23)24)22(19)17-8-6-16(7-9-17)21(25)26/h2-10,12H,11,13H2,1H3,(H,23,24)(H,25,26)/p-2
InChIKeyNXNMRMWZQDVZGA-UHFFFAOYSA-L
XLogP1.50
TPSA85.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
CID 2236830
3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate
CID 6981494
3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1320266
3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083618
3-[5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrol-2-yl]propanoate
CID 3638718
3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
CID 4624927
3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
CID 6980216
3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616
mercury(2+);bis(4-methylbenzoate)
CID 22604467
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate?
The IUPAC name of 4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate (CID 4642881) is 4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate.
What is the SMILES notation for 4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate?
The canonical SMILES for 4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate is Cc1ccc(-c2ccc(CCC(=O)[O-])n2-c2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate?
The InChIKey is NXNMRMWZQDVZGA-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H19NO4/c1-14-2-4-15(5-3-14)19-12-10-18(11-13-20(23)24)22(19)17-8-6-16(7-9-17)21(25)26/h2-10,12H,11,13H2,1H3,(H,23,24)(H,25,26)/p-2.
What are the key properties of 4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate?
4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate has a molecular weight of 347.37 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate is sourced from PubChem (CID 4642881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).