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

C39H40FNO6 — CID 46888200

IUPAC4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-(1H-indol-5-yl)phenoxy]hexyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4[nH]ccc4c3)c2)c1CCC(=O)O
InChIInChI=1S/C39H40FNO6/c40-33-11-5-10-28(24-33)31-23-32(29-14-16-36-30(22-29)18-19-41-36)26-34(25-31)46-20-4-2-1-3-8-27-9-6-12-37(35(27)15-17-39(44)45)47-21-7-13-38(42)43/h5-6,9-12,14,16,18-19,22-26,41H,1-4,7-8,13,15,17,20-21H2,(H,42,43)(H,44,45)
InChIKeyRXYLPMOUGCSLRJ-UHFFFAOYSA-N
MW637.75 g/mol
LogP9.08
Rot. Bonds18

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

4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-(1H-indol-5-yl)phenoxy]hexyl]phenoxy]butanoic acid (PubChem CID 46888200) has the molecular formula C39H40FNO6 and a molecular weight of 637.75 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-(1H-indol-5-yl)phenoxy]hexyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-(1H-indol-5-yl)phenoxy]hexyl]phenoxy]butanoic acid
PubChem CID46888200
Molecular FormulaC39H40FNO6
Molecular Weight637.75 g/mol
Exact Mass637.28
IUPAC Name4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-(1H-indol-5-yl)phenoxy]hexyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4[nH]ccc4c3)c2)c1CCC(=O)O
InChIInChI=1S/C39H40FNO6/c40-33-11-5-10-28(24-33)31-23-32(29-14-16-36-30(22-29)18-19-41-36)26-34(25-31)46-20-4-2-1-3-8-27-9-6-12-37(35(27)15-17-39(44)45)47-21-7-13-38(42)43/h5-6,9-12,14,16,18-19,22-26,41H,1-4,7-8,13,15,17,20-21H2,(H,42,43)(H,44,45)
InChIKeyRXYLPMOUGCSLRJ-UHFFFAOYSA-N
XLogP9.08
TPSA108.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 59.08
H-Bond Donors ≤ 53
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-(3-fluorophenyl)-5-(1H-indol-5-yl)phenoxy]hexyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-(1H-indol-5-yl)phenoxy]hexyl]phenoxy]butanoic acid (CID 46888200) is 4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-(1H-indol-5-yl)phenoxy]hexyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-(1H-indol-5-yl)phenoxy]hexyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-(1H-indol-5-yl)phenoxy]hexyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4[nH]ccc4c3)c2)c1CCC(=O)O.
What is the InChIKey of 4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-(1H-indol-5-yl)phenoxy]hexyl]phenoxy]butanoic acid?
The InChIKey is RXYLPMOUGCSLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40FNO6/c40-33-11-5-10-28(24-33)31-23-32(29-14-16-36-30(22-29)18-19-41-36)26-34(25-31)46-20-4-2-1-3-8-27-9-6-12-37(35(27)15-17-39(44)45)47-21-7-13-38(42)43/h5-6,9-12,14,16,18-19,22-26,41H,1-4,7-8,13,15,17,20-21H2,(H,42,43)(H,44,45).
What are the key properties of 4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-(1H-indol-5-yl)phenoxy]hexyl]phenoxy]butanoic acid?
4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-(1H-indol-5-yl)phenoxy]hexyl]phenoxy]butanoic acid has a molecular weight of 637.75 g/mol, XLogP of 9.08, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-(1H-indol-5-yl)phenoxy]hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 46888200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).