4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid

C25H33NO5 — CID 54106704

IUPAC4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(C)[n+]([O-])c2C=CCC(=O)O)cc1
InChIInChI=1S/C25H33NO5/c1-20-13-18-24(23(26(20)29)11-9-12-25(27)28)31-19-8-6-4-3-5-7-10-21-14-16-22(30-2)17-15-21/h9,11,13-18H,3-8,10,12,19H2,1-2H3,(H,27,28)
InChIKeyNEGHWUVSRGVDMQ-UHFFFAOYSA-N
MW427.54 g/mol
LogP5.09
Rot. Bonds14

About 4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid

4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid (PubChem CID 54106704) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid.

Molecular Properties

Compound Name4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid
PubChem CID54106704
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(C)[n+]([O-])c2C=CCC(=O)O)cc1
InChIInChI=1S/C25H33NO5/c1-20-13-18-24(23(26(20)29)11-9-12-25(27)28)31-19-8-6-4-3-5-7-10-21-14-16-22(30-2)17-15-21/h9,11,13-18H,3-8,10,12,19H2,1-2H3,(H,27,28)
InChIKeyNEGHWUVSRGVDMQ-UHFFFAOYSA-N
XLogP5.09
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid with MolForge

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Related Compounds

methyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate
CID 10449988
methyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate
CID 10568474
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
5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid
CID 67873493
3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate
CID 23257863
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
1-methoxy-4-(4-methoxybutyl)benzene
CID 18345059
3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
CID 57194798
ethane;1-methoxy-4-(4-methoxybutyl)benzene
CID 143283222
methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate
CID 154159572
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
CID 139937428
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560

Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid?
The IUPAC name of 4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid (CID 54106704) is 4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid.
What is the SMILES notation for 4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid?
The canonical SMILES for 4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid is COc1ccc(CCCCCCCCOc2ccc(C)[n+]([O-])c2C=CCC(=O)O)cc1.
What is the InChIKey of 4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid?
The InChIKey is NEGHWUVSRGVDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-20-13-18-24(23(26(20)29)11-9-12-25(27)28)31-19-8-6-4-3-5-7-10-21-14-16-22(30-2)17-15-21/h9,11,13-18H,3-8,10,12,19H2,1-2H3,(H,27,28).
What are the key properties of 4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid?
4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid has a molecular weight of 427.54 g/mol, XLogP of 5.09, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid is sourced from PubChem (CID 54106704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).