4-[6-[1-hydroxy-2-[4-(2-methoxy-2-oxoethyl)phenyl]ethyl]sulfanyl-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]but-3-enoic acid

C35H43NO7S — CID 67711234

About 4-[6-[1-hydroxy-2-[4-(2-methoxy-2-oxoethyl)phenyl]ethyl]sulfanyl-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]but-3-enoic acid

4-[6-[1-hydroxy-2-[4-(2-methoxy-2-oxoethyl)phenyl]ethyl]sulfanyl-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]but-3-enoic acid (PubChem CID 67711234) has the molecular formula C35H43NO7S and a molecular weight of 621.80 g/mol. Its IUPAC name is 4-[6-[1-hydroxy-2-[4-(2-methoxy-2-oxoethyl)phenyl]ethyl]sulfanyl-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]but-3-enoic acid.

Molecular Properties

• Compound Name: 4-[6-[1-hydroxy-2-[4-(2-methoxy-2-oxoethyl)phenyl]ethyl]sulfanyl-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]but-3-enoic acid
• PubChem CID: 67711234
• Molecular Formula: C35H43NO7S
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.28
• IUPAC Name: 4-[6-[1-hydroxy-2-[4-(2-methoxy-2-oxoethyl)phenyl]ethyl]sulfanyl-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]but-3-enoic acid
• SMILES: COC(=O)Cc1ccc(CC(O)Sc2ccc(OCCCCCCCCc3ccc(OC)cc3)c(C=CCC(=O)O)n2)cc1
• InChI: InChI=1S/C35H43NO7S/c1-41-29-19-17-26(18-20-29)10-7-5-3-4-6-8-23-43-31-21-22-32(36-30(31)11-9-12-33(37)38)44-35(40)25-28-15-13-27(14-16-28)24-34(39)42-2/h9,11,13-22,35,40H,3-8,10,12,23-25H2,1-2H3,(H,37,38)
• InChIKey: JFMQKKSTRTZMCX-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 115.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.80
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-hydroxy-2-[4-(2-methoxy-2-oxoethyl)phenyl]ethyl]sulfanyl-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]but-3-enoic acid?

The IUPAC name of 4-[6-[1-hydroxy-2-[4-(2-methoxy-2-oxoethyl)phenyl]ethyl]sulfanyl-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]but-3-enoic acid (CID 67711234) is 4-[6-[1-hydroxy-2-[4-(2-methoxy-2-oxoethyl)phenyl]ethyl]sulfanyl-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]but-3-enoic acid.

What is the SMILES notation for 4-[6-[1-hydroxy-2-[4-(2-methoxy-2-oxoethyl)phenyl]ethyl]sulfanyl-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]but-3-enoic acid?

The canonical SMILES for 4-[6-[1-hydroxy-2-[4-(2-methoxy-2-oxoethyl)phenyl]ethyl]sulfanyl-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]but-3-enoic acid is COC(=O)Cc1ccc(CC(O)Sc2ccc(OCCCCCCCCc3ccc(OC)cc3)c(C=CCC(=O)O)n2)cc1.

What is the InChIKey of 4-[6-[1-hydroxy-2-[4-(2-methoxy-2-oxoethyl)phenyl]ethyl]sulfanyl-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]but-3-enoic acid?

The InChIKey is JFMQKKSTRTZMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO7S/c1-41-29-19-17-26(18-20-29)10-7-5-3-4-6-8-23-43-31-21-22-32(36-30(31)11-9-12-33(37)38)44-35(40)25-28-15-13-27(14-16-28)24-34(39)42-2/h9,11,13-22,35,40H,3-8,10,12,23-25H2,1-2H3,(H,37,38).

What are the key properties of 4-[6-[1-hydroxy-2-[4-(2-methoxy-2-oxoethyl)phenyl]ethyl]sulfanyl-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]but-3-enoic acid?

4-[6-[1-hydroxy-2-[4-(2-methoxy-2-oxoethyl)phenyl]ethyl]sulfanyl-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]but-3-enoic acid has a molecular weight of 621.80 g/mol, XLogP of 6.91, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[1-hydroxy-2-[4-(2-methoxy-2-oxoethyl)phenyl]ethyl]sulfanyl-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]but-3-enoic acid is sourced from PubChem (CID 67711234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).