4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid

C21H18ClNO3 — CID 23285900

IUPAC4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid
SMILESCc1cc(C(C)c2ccc(C(=O)O)cc2)[nH]c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO3/c1-12-11-18(13(2)14-3-5-16(6-4-14)21(25)26)23-19(12)20(24)15-7-9-17(22)10-8-15/h3-11,13,23H,1-2H3,(H,25,26)
InChIKeyKBRLJTOJRLKHOI-UHFFFAOYSA-N
MW367.83 g/mol
LogP5.06
Rot. Bonds5

About 4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid

4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid (PubChem CID 23285900) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is 4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid
PubChem CID23285900
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Name4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid
SMILESCc1cc(C(C)c2ccc(C(=O)O)cc2)[nH]c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO3/c1-12-11-18(13(2)14-3-5-16(6-4-14)21(25)26)23-19(12)20(24)15-7-9-17(22)10-8-15/h3-11,13,23H,1-2H3,(H,25,26)
InChIKeyKBRLJTOJRLKHOI-UHFFFAOYSA-N
XLogP5.06
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.83
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid (CID 23285900) is 4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid is Cc1cc(C(C)c2ccc(C(=O)O)cc2)[nH]c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid?
The InChIKey is KBRLJTOJRLKHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c1-12-11-18(13(2)14-3-5-16(6-4-14)21(25)26)23-19(12)20(24)15-7-9-17(22)10-8-15/h3-11,13,23H,1-2H3,(H,25,26).
What are the key properties of 4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid?
4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid has a molecular weight of 367.83 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 23285900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).