1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid

C24H26ClNO6S — CID 158630975

IUPAC1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
SMILESCc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccccc3O)c(C)c2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C24H26ClNO6S/c1-14-12-18(13-15(2)21(14)25)32-11-7-10-26-17(4)23(16(3)22(26)24(28)29)33(30,31)20-9-6-5-8-19(20)27/h5-6,8-9,12-13,27H,7,10-11H2,1-4H3,(H,28,29)
InChIKeyHZEOHSQNAJNCNO-UHFFFAOYSA-N
MW491.99 g/mol
LogP5.08
Rot. Bonds8

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid (PubChem CID 158630975) has the molecular formula C24H26ClNO6S and a molecular weight of 491.99 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
PubChem CID158630975
Molecular FormulaC24H26ClNO6S
Molecular Weight491.99 g/mol
Exact Mass491.12
IUPAC Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
SMILESCc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccccc3O)c(C)c2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C24H26ClNO6S/c1-14-12-18(13-15(2)21(14)25)32-11-7-10-26-17(4)23(16(3)22(26)24(28)29)33(30,31)20-9-6-5-8-19(20)27/h5-6,8-9,12-13,27H,7,10-11H2,1-4H3,(H,28,29)
InChIKeyHZEOHSQNAJNCNO-UHFFFAOYSA-N
XLogP5.08
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.99
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Mcl-1 inhibitor 6
CID 159595604
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid
CID 157451238
4-(4-Carboxyphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid
CID 157517427
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-3-methyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid
CID 157595142
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid
CID 157797202
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
CID 158000057
4-(4-Tert-butylphenyl)sulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethylpyrrole-2-carboxylic acid
CID 158189294
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-4-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
CID 158393534
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid
CID 158543106
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
CID 158765103
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-nitrophenyl)sulfonylpyrrole-2-carboxylic acid
CID 158995173
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
CID 159106475

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid (CID 158630975) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid is Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccccc3O)c(C)c2C(=O)O)cc(C)c1Cl.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid?
The InChIKey is HZEOHSQNAJNCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO6S/c1-14-12-18(13-15(2)21(14)25)32-11-7-10-26-17(4)23(16(3)22(26)24(28)29)33(30,31)20-9-6-5-8-19(20)27/h5-6,8-9,12-13,27H,7,10-11H2,1-4H3,(H,28,29).
What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid?
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid has a molecular weight of 491.99 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 158630975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).