4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

C39H42O9 — CID 46888201

IUPAC4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
SMILESCOc1ccc(-c2cc(OCCCCCCc3cccc(OCCCC(=O)O)c3CCC(=O)O)cc(-c3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C39H42O9/c1-44-32-15-12-27(13-16-32)30-22-31(29-14-18-36-37(25-29)48-26-47-36)24-33(23-30)45-20-5-3-2-4-8-28-9-6-10-35(34(28)17-19-39(42)43)46-21-7-11-38(40)41/h6,9-10,12-16,18,22-25H,2-5,7-8,11,17,19-21,26H2,1H3,(H,40,41)(H,42,43)
InChIKeyCSQIMBNHQXZDCR-UHFFFAOYSA-N
MW654.76 g/mol
LogP8.20
Rot. Bonds19

About 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (PubChem CID 46888201) has the molecular formula C39H42O9 and a molecular weight of 654.76 g/mol. Its IUPAC name is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
PubChem CID46888201
Molecular FormulaC39H42O9
Molecular Weight654.76 g/mol
Exact Mass654.28
IUPAC Name4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
SMILESCOc1ccc(-c2cc(OCCCCCCc3cccc(OCCCC(=O)O)c3CCC(=O)O)cc(-c3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C39H42O9/c1-44-32-15-12-27(13-16-32)30-22-31(29-14-18-36-37(25-29)48-26-47-36)24-33(23-30)45-20-5-3-2-4-8-28-9-6-10-35(34(28)17-19-39(42)43)46-21-7-11-38(40)41/h6,9-10,12-16,18,22-25H,2-5,7-8,11,17,19-21,26H2,1H3,(H,40,41)(H,42,43)
InChIKeyCSQIMBNHQXZDCR-UHFFFAOYSA-N
XLogP8.20
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The IUPAC name of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (CID 46888201) is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is COc1ccc(-c2cc(OCCCCCCc3cccc(OCCCC(=O)O)c3CCC(=O)O)cc(-c3ccc4c(c3)OCO4)c2)cc1.
What is the InChIKey of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The InChIKey is CSQIMBNHQXZDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O9/c1-44-32-15-12-27(13-16-32)30-22-31(29-14-18-36-37(25-29)48-26-47-36)24-33(23-30)45-20-5-3-2-4-8-28-9-6-10-35(34(28)17-19-39(42)43)46-21-7-11-38(40)41/h6,9-10,12-16,18,22-25H,2-5,7-8,11,17,19-21,26H2,1H3,(H,40,41)(H,42,43).
What are the key properties of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid has a molecular weight of 654.76 g/mol, XLogP of 8.20, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 46888201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).