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

C24H26ClNO5S — CID 167092573

IUPAC1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfinyl-3,5-dimethylpyrrole-2-carboxylic acid
SMILESCc1cc(OCCCn2c(C)c(S(=O)c3ccccc3O)c(C)c2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C24H26ClNO5S/c1-14-12-18(13-15(2)21(14)25)31-11-7-10-26-17(4)23(16(3)22(26)24(28)29)32(30)20-9-6-5-8-19(20)27/h5-6,8-9,12-13,27H,7,10-11H2,1-4H3,(H,28,29)
InChIKeyMGKKMKWNVNJSPK-UHFFFAOYSA-N
MW475.99 g/mol
LogP5.41
Rot. Bonds8

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

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfinyl-3,5-dimethylpyrrole-2-carboxylic acid (PubChem CID 167092573) has the molecular formula C24H26ClNO5S and a molecular weight of 475.99 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfinyl-3,5-dimethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfinyl-3,5-dimethylpyrrole-2-carboxylic acid
PubChem CID167092573
Molecular FormulaC24H26ClNO5S
Molecular Weight475.99 g/mol
Exact Mass475.12
IUPAC Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfinyl-3,5-dimethylpyrrole-2-carboxylic acid
SMILESCc1cc(OCCCn2c(C)c(S(=O)c3ccccc3O)c(C)c2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C24H26ClNO5S/c1-14-12-18(13-15(2)21(14)25)31-11-7-10-26-17(4)23(16(3)22(26)24(28)29)32(30)20-9-6-5-8-19(20)27/h5-6,8-9,12-13,27H,7,10-11H2,1-4H3,(H,28,29)
InChIKeyMGKKMKWNVNJSPK-UHFFFAOYSA-N
XLogP5.41
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.99
LogP ≤ 55.41
H-Bond Donors ≤ 52
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]-4-(2-hydroxyphenyl)sulfinyl-3,5-dimethylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfinyl-3,5-dimethylpyrrole-2-carboxylic acid (CID 167092573) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfinyl-3,5-dimethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfinyl-3,5-dimethylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfinyl-3,5-dimethylpyrrole-2-carboxylic acid is Cc1cc(OCCCn2c(C)c(S(=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)sulfinyl-3,5-dimethylpyrrole-2-carboxylic acid?
The InChIKey is MGKKMKWNVNJSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO5S/c1-14-12-18(13-15(2)21(14)25)31-11-7-10-26-17(4)23(16(3)22(26)24(28)29)32(30)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)sulfinyl-3,5-dimethylpyrrole-2-carboxylic acid?
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfinyl-3,5-dimethylpyrrole-2-carboxylic acid has a molecular weight of 475.99 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 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]-4-(2-hydroxyphenyl)sulfinyl-3,5-dimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 167092573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).