3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid

C31H35NO8 — CID 14977913

IUPAC3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(COc3cccc(C(=O)O)c3)[n+]([O-])c2/C=C/C(=O)O)cc1
InChIInChI=1S/C31H35NO8/c1-38-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-39-29-18-14-25(32(37)28(29)17-19-30(33)34)22-40-27-11-8-10-24(21-27)31(35)36/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,33,34)(H,35,36)/b19-17+
InChIKeyNJRBDYQJYBZHEH-HTXNQAPBSA-N
MW549.62 g/mol
LogP5.67
Rot. Bonds17

About 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid

3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid (PubChem CID 14977913) has the molecular formula C31H35NO8 and a molecular weight of 549.62 g/mol. Its IUPAC name is 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid
PubChem CID14977913
Molecular FormulaC31H35NO8
Molecular Weight549.62 g/mol
Exact Mass549.24
IUPAC Name3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(COc3cccc(C(=O)O)c3)[n+]([O-])c2/C=C/C(=O)O)cc1
InChIInChI=1S/C31H35NO8/c1-38-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-39-29-18-14-25(32(37)28(29)17-19-30(33)34)22-40-27-11-8-10-24(21-27)31(35)36/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,33,34)(H,35,36)/b19-17+
InChIKeyNJRBDYQJYBZHEH-HTXNQAPBSA-N
XLogP5.67
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 55.67
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'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Pirozadil
CID 68711
(E)-3-((((6-(2-Carboxyethenyl)-5-((8-(4-methoxyphenyl)octyl)oxy)-2-pyridinyl)methyl)thio)methyl)benzoic acid
CID 6435820
3-{2-[6-(2-Carboxy-vinyl)-5-decyloxy-pyridin-2-yl]-1-hydroxy-ethyl}-benzoic acid
CID 9826485
3-{6-(2-Carboxy-ethyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 10257351
3-{6-(2-Carboxy-ethyl)-5-[4-(4-methoxy-phenyl)-butoxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 10324028
3-{2-[6-(2-Carboxy-ethyl)-5-decyloxy-pyridin-2-yl]-1-hydroxy-ethyl}-benzoic acid
CID 14977894
3-(2-{6-(2-Carboxy-vinyl)-5-[6-(4-methoxy-phenyl)-hexyloxy]-pyridin-2-yl}-1-hydroxy-ethyl)-benzoic acid
CID 14977898
3-[6-(2-Carboxy-vinyl)-5-dodecyloxy-pyridin-2-ylmethoxy]-benzoic acid
CID 14977907
4-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 21765772
4-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethanesulfinylmethyl}-benzoic acid
CID 21765774
3-{6-(2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanyl}-benzoic acid
CID 9959228
3-[6-((E)-2-Carboxy-vinyl)-5-(8-phenyl-octyloxy)-pyridin-2-ylmethylsulfanylmethyl]-benzoic acid
CID 9984593

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid (CID 14977913) is 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid is COc1ccc(CCCCCCCCOc2ccc(COc3cccc(C(=O)O)c3)[n+]([O-])c2/C=C/C(=O)O)cc1.
What is the InChIKey of 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid?
The InChIKey is NJRBDYQJYBZHEH-HTXNQAPBSA-N. The full InChI is InChI=1S/C31H35NO8/c1-38-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-39-29-18-14-25(32(37)28(29)17-19-30(33)34)22-40-27-11-8-10-24(21-27)31(35)36/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,33,34)(H,35,36)/b19-17+.
What are the key properties of 3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid?
3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid has a molecular weight of 549.62 g/mol, XLogP of 5.67, 17 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]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 14977913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).