3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid

C27H37NO6 — CID 14977894

IUPAC3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(CC(O)c2cccc(C(=O)O)c2)nc1CCC(=O)O
InChIInChI=1S/C27H37NO6/c1-2-3-4-5-6-7-8-9-17-34-25-15-13-22(28-23(25)14-16-26(30)31)19-24(29)20-11-10-12-21(18-20)27(32)33/h10-13,15,18,24,29H,2-9,14,16-17,19H2,1H3,(H,30,31)(H,32,33)
InChIKeyGJLKBNFXZMGTMV-UHFFFAOYSA-N
MW471.59 g/mol
LogP5.59
Rot. Bonds17

About 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid

3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid (PubChem CID 14977894) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid
PubChem CID14977894
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(CC(O)c2cccc(C(=O)O)c2)nc1CCC(=O)O
InChIInChI=1S/C27H37NO6/c1-2-3-4-5-6-7-8-9-17-34-25-15-13-22(28-23(25)14-16-26(30)31)19-24(29)20-11-10-12-21(18-20)27(32)33/h10-13,15,18,24,29H,2-9,14,16-17,19H2,1H3,(H,30,31)(H,32,33)
InChIKeyGJLKBNFXZMGTMV-UHFFFAOYSA-N
XLogP5.59
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-((((6-(2-Carboxyethenyl)-5-((8-(4-methoxyphenyl)octyl)oxy)-2-pyridinyl)methyl)thio)methyl)benzoic acid
CID 6435820
3-{1-Hydroxy-2-[6-(3-hydroxy-undec-1-enyl)-pyridin-2-yl]-ethyl}-benzoic acid
CID 15658147
5-(Benzyloxy)pyridine-2-carboxylic acid
CID 18379352
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-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
3-[6-((E)-2-Carboxy-vinyl)-5-(8-phenyl-octyloxy)-pyridin-2-ylmethylsulfanylmethyl]-benzoic acid
CID 9984593
3-[6-((E)-2-Carboxy-vinyl)-5-(4-phenyl-butoxy)-pyridin-2-ylmethylsulfanylmethyl]-benzoic acid
CID 10050724
3-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethanesulfinylmethyl}-benzoic acid
CID 10325873

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid?
The IUPAC name of 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid (CID 14977894) is 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid.
What is the SMILES notation for 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid?
The canonical SMILES for 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid is CCCCCCCCCCOc1ccc(CC(O)c2cccc(C(=O)O)c2)nc1CCC(=O)O.
What is the InChIKey of 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid?
The InChIKey is GJLKBNFXZMGTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO6/c1-2-3-4-5-6-7-8-9-17-34-25-15-13-22(28-23(25)14-16-26(30)31)19-24(29)20-11-10-12-21(18-20)27(32)33/h10-13,15,18,24,29H,2-9,14,16-17,19H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid?
3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid has a molecular weight of 471.59 g/mol, XLogP of 5.59, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid is sourced from PubChem (CID 14977894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).