4-[2-(2-carboxyethyl)-3-[6-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid

C37H40O6 — CID 25192021

IUPAC4-[2-(2-carboxyethyl)-3-[6-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1CCC(=O)O
InChIInChI=1S/C37H40O6/c38-36(39)20-12-24-43-35-19-11-18-30(34(35)21-22-37(40)41)17-5-1-2-10-23-42-33-26-31(28-13-6-3-7-14-28)25-32(27-33)29-15-8-4-9-16-29/h3-4,6-9,11,13-16,18-19,25-27H,1-2,5,10,12,17,20-24H2,(H,38,39)(H,40,41)
InChIKeySMNCEXHPBATBIT-UHFFFAOYSA-N
MW580.72 g/mol
LogP8.46
Rot. Bonds18

About 4-[2-(2-carboxyethyl)-3-[6-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid

4-[2-(2-carboxyethyl)-3-[6-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid (PubChem CID 25192021) has the molecular formula C37H40O6 and a molecular weight of 580.72 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethyl)-3-[6-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid
PubChem CID25192021
Molecular FormulaC37H40O6
Molecular Weight580.72 g/mol
Exact Mass580.28
IUPAC Name4-[2-(2-carboxyethyl)-3-[6-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1CCC(=O)O
InChIInChI=1S/C37H40O6/c38-36(39)20-12-24-43-35-19-11-18-30(34(35)21-22-37(40)41)17-5-1-2-10-23-42-33-26-31(28-13-6-3-7-14-28)25-32(27-33)29-15-8-4-9-16-29/h3-4,6-9,11,13-16,18-19,25-27H,1-2,5,10,12,17,20-24H2,(H,38,39)(H,40,41)
InChIKeySMNCEXHPBATBIT-UHFFFAOYSA-N
XLogP8.46
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid (CID 25192021) is 4-[2-(2-carboxyethyl)-3-[6-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(2-carboxyethyl)-3-[6-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1CCC(=O)O.
What is the InChIKey of 4-[2-(2-carboxyethyl)-3-[6-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid?
The InChIKey is SMNCEXHPBATBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O6/c38-36(39)20-12-24-43-35-19-11-18-30(34(35)21-22-37(40)41)17-5-1-2-10-23-42-33-26-31(28-13-6-3-7-14-28)25-32(27-33)29-15-8-4-9-16-29/h3-4,6-9,11,13-16,18-19,25-27H,1-2,5,10,12,17,20-24H2,(H,38,39)(H,40,41).
What are the key properties of 4-[2-(2-carboxyethyl)-3-[6-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid?
4-[2-(2-carboxyethyl)-3-[6-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid has a molecular weight of 580.72 g/mol, XLogP of 8.46, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-carboxyethyl)-3-[6-(3,5-diphenylphenoxy)hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 25192021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).