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

C32H37NO7S — CID 10325873

IUPAC3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CS(=O)Cc3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C32H37NO7S/c1-39-28-15-12-24(13-16-28)9-6-4-2-3-5-7-20-40-30-18-14-27(33-29(30)17-19-31(34)35)23-41(38)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+
InChIKeyJXYQZDHNEDWVDH-HTXNQAPBSA-N
MW579.72 g/mol
LogP6.30
Rot. Bonds18

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

3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid (PubChem CID 10325873) has the molecular formula C32H37NO7S and a molecular weight of 579.72 g/mol. Its IUPAC name is 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid
PubChem CID10325873
Molecular FormulaC32H37NO7S
Molecular Weight579.72 g/mol
Exact Mass579.23
IUPAC Name3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CS(=O)Cc3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C32H37NO7S/c1-39-28-15-12-24(13-16-28)9-6-4-2-3-5-7-20-40-30-18-14-27(33-29(30)17-19-31(34)35)23-41(38)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+
InChIKeyJXYQZDHNEDWVDH-HTXNQAPBSA-N
XLogP6.30
TPSA123.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.72
LogP ≤ 56.30
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'}

Analyze 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid
CID 67711250
(E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 19037969
(E)-3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 19027963
3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 56983072
3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate
CID 23257863
3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
CID 57194798
3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid
CID 67584479
3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(1-methylimidazol-2-yl)methylsulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
CID 67811287
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 10529082
methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate
CID 54480168
5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid
CID 67873493
methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate
CID 154159572

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid?
The IUPAC name of 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid (CID 10325873) is 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid is COc1ccc(CCCCCCCCOc2ccc(CS(=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]methylsulfinylmethyl]benzoic acid?
The InChIKey is JXYQZDHNEDWVDH-HTXNQAPBSA-N. The full InChI is InChI=1S/C32H37NO7S/c1-39-28-15-12-24(13-16-28)9-6-4-2-3-5-7-20-40-30-18-14-27(33-29(30)17-19-31(34)35)23-41(38)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]methylsulfinylmethyl]benzoic acid?
3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid has a molecular weight of 579.72 g/mol, XLogP of 6.30, 18 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]methylsulfinylmethyl]benzoic acid is sourced from PubChem (CID 10325873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).