3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfonylmethyl]benzoic acid

C32H37NO8S — CID 10371282

IUPAC3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfonylmethyl]benzoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CS(=O)(=O)Cc3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C32H37NO8S/c1-40-28-15-12-24(13-16-28)9-6-4-2-3-5-7-20-41-30-18-14-27(33-29(30)17-19-31(34)35)23-42(38,39)22-25-10-8-11-26(21-25)32(36)37/h8,10-19,21H,2-7,9,20,22-23H2,1H3,(H,34,35)(H,36,37)/b19-17+
InChIKeyOOMPLEOVXWYGSB-HTXNQAPBSA-N
MW595.71 g/mol
LogP5.96
Rot. Bonds18

About 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfonylmethyl]benzoic acid

3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfonylmethyl]benzoic acid (PubChem CID 10371282) has the molecular formula C32H37NO8S and a molecular weight of 595.71 g/mol. Its IUPAC name is 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfonylmethyl]benzoic acid
PubChem CID10371282
Molecular FormulaC32H37NO8S
Molecular Weight595.71 g/mol
Exact Mass595.22
IUPAC Name3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfonylmethyl]benzoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CS(=O)(=O)Cc3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C32H37NO8S/c1-40-28-15-12-24(13-16-28)9-6-4-2-3-5-7-20-41-30-18-14-27(33-29(30)17-19-31(34)35)23-42(38,39)22-25-10-8-11-26(21-25)32(36)37/h8,10-19,21H,2-7,9,20,22-23H2,1H3,(H,34,35)(H,36,37)/b19-17+
InChIKeyOOMPLEOVXWYGSB-HTXNQAPBSA-N
XLogP5.96
TPSA140.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-((((6-(2-Carboxyethenyl)-5-((8-(4-methoxyphenyl)octyl)oxy)-2-pyridinyl)methyl)thio)methyl)benzoic acid
CID 6435820
3-{6-(3-Amino-benzenesulfinylmethyl)-3-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid
CID 6439436
3-{2-[6-(2-Carboxy-vinyl)-5-decyloxy-pyridin-2-yl]-1-hydroxy-ethyl}-benzoic acid
CID 9826485
3-{6-(2-Carboxy-ethyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 10257351
3-{6-(2-Carboxy-ethyl)-5-[4-(4-methoxy-phenyl)-butoxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 10324028
(E)-3-{3-[4-(4-Methoxy-phenyl)-butoxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid
CID 10694814
3-{2-[6-(2-Carboxy-ethyl)-5-decyloxy-pyridin-2-yl]-1-hydroxy-ethyl}-benzoic acid
CID 14977894
3-(2-{6-(2-Carboxy-vinyl)-5-[6-(4-methoxy-phenyl)-hexyloxy]-pyridin-2-yl}-1-hydroxy-ethyl)-benzoic acid
CID 14977898
3-[6-(2-Carboxy-vinyl)-5-dodecyloxy-pyridin-2-ylmethanesulfonyl]-benzoic acid
CID 14977946
4-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 21765772
4-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethanesulfinylmethyl}-benzoic acid
CID 21765774
3-{6-(2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanyl}-benzoic acid
CID 9959228

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfonylmethyl]benzoic acid?
The IUPAC name of 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfonylmethyl]benzoic acid (CID 10371282) is 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfonylmethyl]benzoic acid.
What is the SMILES notation for 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfonylmethyl]benzoic acid?
The canonical SMILES for 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfonylmethyl]benzoic acid is COc1ccc(CCCCCCCCOc2ccc(CS(=O)(=O)Cc3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1.
What is the InChIKey of 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfonylmethyl]benzoic acid?
The InChIKey is OOMPLEOVXWYGSB-HTXNQAPBSA-N. The full InChI is InChI=1S/C32H37NO8S/c1-40-28-15-12-24(13-16-28)9-6-4-2-3-5-7-20-41-30-18-14-27(33-29(30)17-19-31(34)35)23-42(38,39)22-25-10-8-11-26(21-25)32(36)37/h8,10-19,21H,2-7,9,20,22-23H2,1H3,(H,34,35)(H,36,37)/b19-17+.
What are the key properties of 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfonylmethyl]benzoic acid?
3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfonylmethyl]benzoic acid has a molecular weight of 595.71 g/mol, XLogP of 5.96, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfonylmethyl]benzoic acid is sourced from PubChem (CID 10371282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).