1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid

C28H34ClNO5S — CID 164614027

IUPAC1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)c2c(CC(C)C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1
InChIInChI=1S/C28H34ClNO5S/c1-17(2)14-24-26(28(31)32)30(12-7-13-35-22-15-19(4)25(29)20(5)16-22)21(6)27(24)36(33,34)23-10-8-18(3)9-11-23/h8-11,15-17H,7,12-14H2,1-6H3,(H,31,32)
InChIKeySZIKJNMGJOMJSW-UHFFFAOYSA-N
MW532.10 g/mol
LogP6.57
Rot. Bonds10

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid (PubChem CID 164614027) has the molecular formula C28H34ClNO5S and a molecular weight of 532.10 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid
PubChem CID164614027
Molecular FormulaC28H34ClNO5S
Molecular Weight532.10 g/mol
Exact Mass531.18
IUPAC Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)c2c(CC(C)C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1
InChIInChI=1S/C28H34ClNO5S/c1-17(2)14-24-26(28(31)32)30(12-7-13-35-22-15-19(4)25(29)20(5)16-22)21(6)27(24)36(33,34)23-10-8-18(3)9-11-23/h8-11,15-17H,7,12-14H2,1-6H3,(H,31,32)
InChIKeySZIKJNMGJOMJSW-UHFFFAOYSA-N
XLogP6.57
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.10
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid (CID 164614027) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid is Cc1ccc(S(=O)(=O)c2c(CC(C)C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid?
The InChIKey is SZIKJNMGJOMJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClNO5S/c1-17(2)14-24-26(28(31)32)30(12-7-13-35-22-15-19(4)25(29)20(5)16-22)21(6)27(24)36(33,34)23-10-8-18(3)9-11-23/h8-11,15-17H,7,12-14H2,1-6H3,(H,31,32).
What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid?
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid has a molecular weight of 532.10 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 164614027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).