3-[[6-[(E)-2-carboxyethenyl]-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid

C28H29NO6S — CID 10346127

IUPAC3-[[6-[(E)-2-carboxyethenyl]-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid
SMILESCOc1ccc(CCCCOc2ccc(CSCc3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C28H29NO6S/c1-34-24-11-8-20(9-12-24)5-2-3-16-35-26-14-10-23(29-25(26)13-15-27(30)31)19-36-18-21-6-4-7-22(17-21)28(32)33/h4,6-15,17H,2-3,5,16,18-19H2,1H3,(H,30,31)(H,32,33)/b15-13+
InChIKeyNZOMGQLHRLMLHL-FYWRMAATSA-N
MW507.61 g/mol
LogP5.72
Rot. Bonds14

About 3-[[6-[(E)-2-carboxyethenyl]-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid

3-[[6-[(E)-2-carboxyethenyl]-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid (PubChem CID 10346127) has the molecular formula C28H29NO6S and a molecular weight of 507.61 g/mol. Its IUPAC name is 3-[[6-[(E)-2-carboxyethenyl]-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(E)-2-carboxyethenyl]-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid
PubChem CID10346127
Molecular FormulaC28H29NO6S
Molecular Weight507.61 g/mol
Exact Mass507.17
IUPAC Name3-[[6-[(E)-2-carboxyethenyl]-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid
SMILESCOc1ccc(CCCCOc2ccc(CSCc3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C28H29NO6S/c1-34-24-11-8-20(9-12-24)5-2-3-16-35-26-14-10-23(29-25(26)13-15-27(30)31)19-36-18-21-6-4-7-22(17-21)28(32)33/h4,6-15,17H,2-3,5,16,18-19H2,1H3,(H,30,31)(H,32,33)/b15-13+
InChIKeyNZOMGQLHRLMLHL-FYWRMAATSA-N
XLogP5.72
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.72
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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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(E)-2-carboxyethenyl]-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[6-[(E)-2-carboxyethenyl]-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid (CID 10346127) is 3-[[6-[(E)-2-carboxyethenyl]-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[6-[(E)-2-carboxyethenyl]-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[6-[(E)-2-carboxyethenyl]-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid is COc1ccc(CCCCOc2ccc(CSCc3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1.
What is the InChIKey of 3-[[6-[(E)-2-carboxyethenyl]-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid?
The InChIKey is NZOMGQLHRLMLHL-FYWRMAATSA-N. The full InChI is InChI=1S/C28H29NO6S/c1-34-24-11-8-20(9-12-24)5-2-3-16-35-26-14-10-23(29-25(26)13-15-27(30)31)19-36-18-21-6-4-7-22(17-21)28(32)33/h4,6-15,17H,2-3,5,16,18-19H2,1H3,(H,30,31)(H,32,33)/b15-13+.
What are the key properties of 3-[[6-[(E)-2-carboxyethenyl]-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid?
3-[[6-[(E)-2-carboxyethenyl]-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid has a molecular weight of 507.61 g/mol, XLogP of 5.72, 14 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-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid is sourced from PubChem (CID 10346127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).