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

C38H39FO8 — CID 25192468

IUPAC4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3ccccc3F)c2)c1CCC(=O)O
InChIInChI=1S/C38H39FO8/c39-33-12-5-4-11-31(33)29-21-28(27-15-17-35-36(24-27)47-25-46-35)22-30(23-29)44-19-6-2-1-3-9-26-10-7-13-34(32(26)16-18-38(42)43)45-20-8-14-37(40)41/h4-5,7,10-13,15,17,21-24H,1-3,6,8-9,14,16,18-20,25H2,(H,40,41)(H,42,43)
InChIKeyWMYNTTGGSSIVHK-UHFFFAOYSA-N
MW642.72 g/mol
LogP8.33
Rot. Bonds18

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

4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (PubChem CID 25192468) has the molecular formula C38H39FO8 and a molecular weight of 642.72 g/mol. Its IUPAC name is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
PubChem CID25192468
Molecular FormulaC38H39FO8
Molecular Weight642.72 g/mol
Exact Mass642.26
IUPAC Name4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3ccccc3F)c2)c1CCC(=O)O
InChIInChI=1S/C38H39FO8/c39-33-12-5-4-11-31(33)29-21-28(27-15-17-35-36(24-27)47-25-46-35)22-30(23-29)44-19-6-2-1-3-9-26-10-7-13-34(32(26)16-18-38(42)43)45-20-8-14-37(40)41/h4-5,7,10-13,15,17,21-24H,1-3,6,8-9,14,16,18-20,25H2,(H,40,41)(H,42,43)
InChIKeyWMYNTTGGSSIVHK-UHFFFAOYSA-N
XLogP8.33
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The IUPAC name of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (CID 25192468) is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3ccccc3F)c2)c1CCC(=O)O.
What is the InChIKey of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The InChIKey is WMYNTTGGSSIVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FO8/c39-33-12-5-4-11-31(33)29-21-28(27-15-17-35-36(24-27)47-25-46-35)22-30(23-29)44-19-6-2-1-3-9-26-10-7-13-34(32(26)16-18-38(42)43)45-20-8-14-37(40)41/h4-5,7,10-13,15,17,21-24H,1-3,6,8-9,14,16,18-20,25H2,(H,40,41)(H,42,43).
What are the key properties of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid has a molecular weight of 642.72 g/mol, XLogP of 8.33, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 25192468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).