11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid

C26H32N4O5 — CID 170636755

IUPAC11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid
SMILESCOC(=O)c1ccc(Oc2cccc(-c3cn(CCCCCCCCCCC(=O)O)nn3)c2)nc1
InChIInChI=1S/C26H32N4O5/c1-34-26(33)21-14-15-24(27-18-21)35-22-12-10-11-20(17-22)23-19-30(29-28-23)16-9-7-5-3-2-4-6-8-13-25(31)32/h10-12,14-15,17-19H,2-9,13,16H2,1H3,(H,31,32)
InChIKeyJBECHRGUWPWAEY-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.51
Rot. Bonds15

About 11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid

11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid (PubChem CID 170636755) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is 11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid.

Molecular Properties

Compound Name11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid
PubChem CID170636755
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid
SMILESCOC(=O)c1ccc(Oc2cccc(-c3cn(CCCCCCCCCCC(=O)O)nn3)c2)nc1
InChIInChI=1S/C26H32N4O5/c1-34-26(33)21-14-15-24(27-18-21)35-22-12-10-11-20(17-22)23-19-30(29-28-23)16-9-7-5-3-2-4-6-8-13-25(31)32/h10-12,14-15,17-19H,2-9,13,16H2,1H3,(H,31,32)
InChIKeyJBECHRGUWPWAEY-UHFFFAOYSA-N
XLogP5.51
TPSA116.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid
CID 166325865
methyl 6-(4-methylphenoxy)pyridine-3-carboxylate
CID 123190451
(2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[11-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]triazol-4-yl]phenoxy]pyridine-3-carboxylate
CID 175985667
4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
CID 86305814
N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
CID 44820065
2-[4-[3-[(3-methoxybenzoyl)amino]phenyl]triazol-1-yl]acetic acid
CID 155219854
6-[3-[1-[9-[4-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]triazol-1-yl]nonyl]triazol-4-yl]phenoxy]pyridine-3-carboxylic acid
CID 175985620
2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 82371025
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate
CID 155925102
[3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate
CID 66593699
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675

Frequently Asked Questions

What is the IUPAC name of 11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid?
The IUPAC name of 11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid (CID 170636755) is 11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid.
What is the SMILES notation for 11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid?
The canonical SMILES for 11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid is COC(=O)c1ccc(Oc2cccc(-c3cn(CCCCCCCCCCC(=O)O)nn3)c2)nc1.
What is the InChIKey of 11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid?
The InChIKey is JBECHRGUWPWAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-34-26(33)21-14-15-24(27-18-21)35-22-12-10-11-20(17-22)23-19-30(29-28-23)16-9-7-5-3-2-4-6-8-13-25(31)32/h10-12,14-15,17-19H,2-9,13,16H2,1H3,(H,31,32).
What are the key properties of 11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid?
11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid has a molecular weight of 480.57 g/mol, XLogP of 5.51, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid is sourced from PubChem (CID 170636755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).