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

C39H40O10 — CID 46888198

IUPAC4-[3-[6-[3,5-bis(1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIInChI=1S/C39H40O10/c40-38(41)10-6-18-45-33-9-5-8-26(32(33)13-16-39(42)43)7-3-1-2-4-17-44-31-20-29(27-11-14-34-36(22-27)48-24-46-34)19-30(21-31)28-12-15-35-37(23-28)49-25-47-35/h5,8-9,11-12,14-15,19-23H,1-4,6-7,10,13,16-18,24-25H2,(H,40,41)(H,42,43)
InChIKeyZSHBLZWJGIQZTM-UHFFFAOYSA-N
MW668.74 g/mol
LogP7.92
Rot. Bonds18

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

4-[3-[6-[3,5-bis(1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (PubChem CID 46888198) has the molecular formula C39H40O10 and a molecular weight of 668.74 g/mol. Its IUPAC name is 4-[3-[6-[3,5-bis(1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[6-[3,5-bis(1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
PubChem CID46888198
Molecular FormulaC39H40O10
Molecular Weight668.74 g/mol
Exact Mass668.26
IUPAC Name4-[3-[6-[3,5-bis(1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIInChI=1S/C39H40O10/c40-38(41)10-6-18-45-33-9-5-8-26(32(33)13-16-39(42)43)7-3-1-2-4-17-44-31-20-29(27-11-14-34-36(22-27)48-24-46-34)19-30(21-31)28-12-15-35-37(23-28)49-25-47-35/h5,8-9,11-12,14-15,19-23H,1-4,6-7,10,13,16-18,24-25H2,(H,40,41)(H,42,43)
InChIKeyZSHBLZWJGIQZTM-UHFFFAOYSA-N
XLogP7.92
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.74
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3,5-bis(1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The IUPAC name of 4-[3-[6-[3,5-bis(1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (CID 46888198) is 4-[3-[6-[3,5-bis(1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[6-[3,5-bis(1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[6-[3,5-bis(1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O.
What is the InChIKey of 4-[3-[6-[3,5-bis(1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The InChIKey is ZSHBLZWJGIQZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O10/c40-38(41)10-6-18-45-33-9-5-8-26(32(33)13-16-39(42)43)7-3-1-2-4-17-44-31-20-29(27-11-14-34-36(22-27)48-24-46-34)19-30(21-31)28-12-15-35-37(23-28)49-25-47-35/h5,8-9,11-12,14-15,19-23H,1-4,6-7,10,13,16-18,24-25H2,(H,40,41)(H,42,43).
What are the key properties of 4-[3-[6-[3,5-bis(1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
4-[3-[6-[3,5-bis(1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid has a molecular weight of 668.74 g/mol, XLogP of 7.92, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[3,5-bis(1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 46888198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).