4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-ethoxyphenoxy]hexyl]phenoxy]butanoic acid

C32H38ClNO7 — CID 46928782

IUPAC4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-ethoxyphenoxy]hexyl]phenoxy]butanoic acid
SMILESCCOc1cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCC(=O)O)cc(-c2ccnc(Cl)c2)c1
InChIInChI=1S/C32H38ClNO7/c1-2-39-26-19-25(24-15-16-34-30(33)21-24)20-27(22-26)40-17-6-4-3-5-9-23-10-7-11-29(28(23)13-14-32(37)38)41-18-8-12-31(35)36/h7,10-11,15-16,19-22H,2-6,8-9,12-14,17-18H2,1H3,(H,35,36)(H,37,38)
InChIKeyHPBYOHMOEGBROQ-UHFFFAOYSA-N
MW584.11 g/mol
LogP7.24
Rot. Bonds19

About 4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-ethoxyphenoxy]hexyl]phenoxy]butanoic acid

4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-ethoxyphenoxy]hexyl]phenoxy]butanoic acid (PubChem CID 46928782) has the molecular formula C32H38ClNO7 and a molecular weight of 584.11 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-ethoxyphenoxy]hexyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-ethoxyphenoxy]hexyl]phenoxy]butanoic acid
PubChem CID46928782
Molecular FormulaC32H38ClNO7
Molecular Weight584.11 g/mol
Exact Mass583.23
IUPAC Name4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-ethoxyphenoxy]hexyl]phenoxy]butanoic acid
SMILESCCOc1cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCC(=O)O)cc(-c2ccnc(Cl)c2)c1
InChIInChI=1S/C32H38ClNO7/c1-2-39-26-19-25(24-15-16-34-30(33)21-24)20-27(22-26)40-17-6-4-3-5-9-23-10-7-11-29(28(23)13-14-32(37)38)41-18-8-12-31(35)36/h7,10-11,15-16,19-22H,2-6,8-9,12-14,17-18H2,1H3,(H,35,36)(H,37,38)
InChIKeyHPBYOHMOEGBROQ-UHFFFAOYSA-N
XLogP7.24
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.11
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-ethoxyphenoxy]hexyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-ethoxyphenoxy]hexyl]phenoxy]butanoic acid (CID 46928782) is 4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-ethoxyphenoxy]hexyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-ethoxyphenoxy]hexyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-ethoxyphenoxy]hexyl]phenoxy]butanoic acid is CCOc1cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCC(=O)O)cc(-c2ccnc(Cl)c2)c1.
What is the InChIKey of 4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-ethoxyphenoxy]hexyl]phenoxy]butanoic acid?
The InChIKey is HPBYOHMOEGBROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClNO7/c1-2-39-26-19-25(24-15-16-34-30(33)21-24)20-27(22-26)40-17-6-4-3-5-9-23-10-7-11-29(28(23)13-14-32(37)38)41-18-8-12-31(35)36/h7,10-11,15-16,19-22H,2-6,8-9,12-14,17-18H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-ethoxyphenoxy]hexyl]phenoxy]butanoic acid?
4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-ethoxyphenoxy]hexyl]phenoxy]butanoic acid has a molecular weight of 584.11 g/mol, XLogP of 7.24, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-ethoxyphenoxy]hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 46928782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).