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

C31H35NO7S — CID 14977924

IUPAC3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinyl]benzoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CS(=O)c3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C31H35NO7S/c1-38-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-39-29-18-14-25(32-28(29)17-19-30(33)34)22-40(37)27-11-8-10-24(21-27)31(35)36/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,33,34)(H,35,36)/b19-17+
InChIKeyHSUHPIDTBSIZDY-HTXNQAPBSA-N
MW565.69 g/mol
LogP6.16
Rot. Bonds17

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

3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinyl]benzoic acid (PubChem CID 14977924) has the molecular formula C31H35NO7S and a molecular weight of 565.69 g/mol. Its IUPAC name is 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinyl]benzoic acid
PubChem CID14977924
Molecular FormulaC31H35NO7S
Molecular Weight565.69 g/mol
Exact Mass565.21
IUPAC Name3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinyl]benzoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CS(=O)c3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C31H35NO7S/c1-38-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-39-29-18-14-25(32-28(29)17-19-30(33)34)22-40(37)27-11-8-10-24(21-27)31(35)36/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,33,34)(H,35,36)/b19-17+
InChIKeyHSUHPIDTBSIZDY-HTXNQAPBSA-N
XLogP6.16
TPSA123.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Launch Full Analysis

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-{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-{6-(2,6-Dichloro-phenylsulfanylmethyl)-3-[2-(4-methoxy-phenyl)-ethoxy]-pyridin-2-yl}-acrylic acid
CID 10529082
(E)-3-{3-[4-(4-Methoxy-phenyl)-butoxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid
CID 10694814
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-{2-[5-Methanesulfonyl-2-(benzyloxy)-phenyl]-5-methyl-pyrrol-1-yl}-benzoic acid
CID 44413102
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]methylsulfinyl]benzoic acid?
The IUPAC name of 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinyl]benzoic acid (CID 14977924) is 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinyl]benzoic acid.
What is the SMILES notation for 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinyl]benzoic acid?
The canonical SMILES for 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinyl]benzoic acid is COc1ccc(CCCCCCCCOc2ccc(CS(=O)c3cccc(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]methylsulfinyl]benzoic acid?
The InChIKey is HSUHPIDTBSIZDY-HTXNQAPBSA-N. The full InChI is InChI=1S/C31H35NO7S/c1-38-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-39-29-18-14-25(32-28(29)17-19-30(33)34)22-40(37)27-11-8-10-24(21-27)31(35)36/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,33,34)(H,35,36)/b19-17+.
What are the key properties of 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinyl]benzoic acid?
3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinyl]benzoic acid has a molecular weight of 565.69 g/mol, XLogP of 6.16, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinyl]benzoic acid is sourced from PubChem (CID 14977924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).