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

C39H44O8 — CID 46888196

IUPAC4-[3-[6-[3,5-bis(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
SMILESCOc1ccc(-c2cc(OCCCCCCc3cccc(OCCCC(=O)O)c3CCC(=O)O)cc(-c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C39H44O8/c1-44-33-17-13-28(14-18-33)31-25-32(29-15-19-34(45-2)20-16-29)27-35(26-31)46-23-6-4-3-5-9-30-10-7-11-37(36(30)21-22-39(42)43)47-24-8-12-38(40)41/h7,10-11,13-20,25-27H,3-6,8-9,12,21-24H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyUAUGYZPHKFIFDW-UHFFFAOYSA-N
MW640.77 g/mol
LogP8.48
Rot. Bonds20

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

4-[3-[6-[3,5-bis(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (PubChem CID 46888196) has the molecular formula C39H44O8 and a molecular weight of 640.77 g/mol. Its IUPAC name is 4-[3-[6-[3,5-bis(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[6-[3,5-bis(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
PubChem CID46888196
Molecular FormulaC39H44O8
Molecular Weight640.77 g/mol
Exact Mass640.30
IUPAC Name4-[3-[6-[3,5-bis(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
SMILESCOc1ccc(-c2cc(OCCCCCCc3cccc(OCCCC(=O)O)c3CCC(=O)O)cc(-c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C39H44O8/c1-44-33-17-13-28(14-18-33)31-25-32(29-15-19-34(45-2)20-16-29)27-35(26-31)46-23-6-4-3-5-9-30-10-7-11-37(36(30)21-22-39(42)43)47-24-8-12-38(40)41/h7,10-11,13-20,25-27H,3-6,8-9,12,21-24H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyUAUGYZPHKFIFDW-UHFFFAOYSA-N
XLogP8.48
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 58.48
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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Related Compounds

CID 64747
CID 64747
CID 10189152
CID 10189152
CID 51350138
CID 51350138
CID 25192021
CID 25192021
CID 25192327
CID 25192327
CID 25192468
CID 25192468
CID 135412596
CID 135412596
CID 169998
CID 169998
CID 64746
CID 64746
CID 9149887
CID 9149887
CID 117748
CID 117748
CID 16215736
CID 16215736

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[3,5-bis(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The IUPAC name of 4-[3-[6-[3,5-bis(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (CID 46888196) is 4-[3-[6-[3,5-bis(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[6-[3,5-bis(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[6-[3,5-bis(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is COc1ccc(-c2cc(OCCCCCCc3cccc(OCCCC(=O)O)c3CCC(=O)O)cc(-c3ccc(OC)cc3)c2)cc1.
What is the InChIKey of 4-[3-[6-[3,5-bis(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The InChIKey is UAUGYZPHKFIFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44O8/c1-44-33-17-13-28(14-18-33)31-25-32(29-15-19-34(45-2)20-16-29)27-35(26-31)46-23-6-4-3-5-9-30-10-7-11-37(36(30)21-22-39(42)43)47-24-8-12-38(40)41/h7,10-11,13-20,25-27H,3-6,8-9,12,21-24H2,1-2H3,(H,40,41)(H,42,43).
What are the key properties of 4-[3-[6-[3,5-bis(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
4-[3-[6-[3,5-bis(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid has a molecular weight of 640.77 g/mol, XLogP of 8.48, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[3,5-bis(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 46888196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).