5-(2-chlorophenyl)-1-(2-hydroxy-2-phenylethyl)-4-methylpyrrole-3-carboxylic acid

C20H18ClNO3 — CID 69123906

IUPAC5-(2-chlorophenyl)-1-(2-hydroxy-2-phenylethyl)-4-methylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cn(CC(O)c2ccccc2)c1-c1ccccc1Cl
InChIInChI=1S/C20H18ClNO3/c1-13-16(20(24)25)11-22(12-18(23)14-7-3-2-4-8-14)19(13)15-9-5-6-10-17(15)21/h2-11,18,23H,12H2,1H3,(H,24,25)
InChIKeyVQUTZJWCQBOBIP-UHFFFAOYSA-N
MW355.82 g/mol
LogP4.55
Rot. Bonds5

About 5-(2-chlorophenyl)-1-(2-hydroxy-2-phenylethyl)-4-methylpyrrole-3-carboxylic acid

5-(2-chlorophenyl)-1-(2-hydroxy-2-phenylethyl)-4-methylpyrrole-3-carboxylic acid (PubChem CID 69123906) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2-hydroxy-2-phenylethyl)-4-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2-hydroxy-2-phenylethyl)-4-methylpyrrole-3-carboxylic acid
PubChem CID69123906
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name5-(2-chlorophenyl)-1-(2-hydroxy-2-phenylethyl)-4-methylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cn(CC(O)c2ccccc2)c1-c1ccccc1Cl
InChIInChI=1S/C20H18ClNO3/c1-13-16(20(24)25)11-22(12-18(23)14-7-3-2-4-8-14)19(13)15-9-5-6-10-17(15)21/h2-11,18,23H,12H2,1H3,(H,24,25)
InChIKeyVQUTZJWCQBOBIP-UHFFFAOYSA-N
XLogP4.55
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2-hydroxy-2-phenylethyl)-4-methylpyrrole-3-carboxylic acid?
The IUPAC name of 5-(2-chlorophenyl)-1-(2-hydroxy-2-phenylethyl)-4-methylpyrrole-3-carboxylic acid (CID 69123906) is 5-(2-chlorophenyl)-1-(2-hydroxy-2-phenylethyl)-4-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2-hydroxy-2-phenylethyl)-4-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2-hydroxy-2-phenylethyl)-4-methylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)cn(CC(O)c2ccccc2)c1-c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2-hydroxy-2-phenylethyl)-4-methylpyrrole-3-carboxylic acid?
The InChIKey is VQUTZJWCQBOBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-13-16(20(24)25)11-22(12-18(23)14-7-3-2-4-8-14)19(13)15-9-5-6-10-17(15)21/h2-11,18,23H,12H2,1H3,(H,24,25).
What are the key properties of 5-(2-chlorophenyl)-1-(2-hydroxy-2-phenylethyl)-4-methylpyrrole-3-carboxylic acid?
5-(2-chlorophenyl)-1-(2-hydroxy-2-phenylethyl)-4-methylpyrrole-3-carboxylic acid has a molecular weight of 355.82 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(2-hydroxy-2-phenylethyl)-4-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 69123906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).