(E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid

C33H39NO6S — CID 67725148

IUPAC(E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid
SMILESCOC(=O)c1cccc(CSCc2cccc(/C=C(/OCCCCCCCCc3ccc(OC)cc3)C(=O)O)n2)c1
InChIInChI=1S/C33H39NO6S/c1-38-30-18-16-25(17-19-30)11-7-5-3-4-6-8-20-40-31(32(35)36)22-28-14-10-15-29(34-28)24-41-23-26-12-9-13-27(21-26)33(37)39-2/h9-10,12-19,21-22H,3-8,11,20,23-24H2,1-2H3,(H,35,36)/b31-22+
InChIKeyPTOZFBPXPFKODE-DFKUXCBWSA-N
MW577.74 g/mol
LogP7.34
Rot. Bonds18

About (E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid

(E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid (PubChem CID 67725148) has the molecular formula C33H39NO6S and a molecular weight of 577.74 g/mol. Its IUPAC name is (E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid
PubChem CID67725148
Molecular FormulaC33H39NO6S
Molecular Weight577.74 g/mol
Exact Mass577.25
IUPAC Name(E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid
SMILESCOC(=O)c1cccc(CSCc2cccc(/C=C(/OCCCCCCCCc3ccc(OC)cc3)C(=O)O)n2)c1
InChIInChI=1S/C33H39NO6S/c1-38-30-18-16-25(17-19-30)11-7-5-3-4-6-8-20-40-31(32(35)36)22-28-14-10-15-29(34-28)24-41-23-26-12-9-13-27(21-26)33(37)39-2/h9-10,12-19,21-22H,3-8,11,20,23-24H2,1-2H3,(H,35,36)/b31-22+
InChIKeyPTOZFBPXPFKODE-DFKUXCBWSA-N
XLogP7.34
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-2-(4-phenylbutoxy)prop-2-enoic acid
CID 67583751
methyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate
CID 70511977
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid
CID 10325873
5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid
CID 117097914
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240560
methyl 3-(5-oxopentyl)benzoate
CID 13244315
methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7813079
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid (CID 67725148) is (E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid is COC(=O)c1cccc(CSCc2cccc(/C=C(/OCCCCCCCCc3ccc(OC)cc3)C(=O)O)n2)c1.
What is the InChIKey of (E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid?
The InChIKey is PTOZFBPXPFKODE-DFKUXCBWSA-N. The full InChI is InChI=1S/C33H39NO6S/c1-38-30-18-16-25(17-19-30)11-7-5-3-4-6-8-20-40-31(32(35)36)22-28-14-10-15-29(34-28)24-41-23-26-12-9-13-27(21-26)33(37)39-2/h9-10,12-19,21-22H,3-8,11,20,23-24H2,1-2H3,(H,35,36)/b31-22+.
What are the key properties of (E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid?
(E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid has a molecular weight of 577.74 g/mol, XLogP of 7.34, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(3-methoxycarbonylphenyl)methylsulfanylmethyl]-2-pyridinyl]-2-[8-(4-methoxyphenyl)octoxy]prop-2-enoic acid is sourced from PubChem (CID 67725148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).