4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid

C39H47NO9 — CID 67340323

IUPAC4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid
SMILESCC(C)NC(=O)c1cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCC(=O)O)cc(C2=COC=C(C3=CC=CCC3)O2)c1
InChIInChI=1S/C39H47NO9/c1-27(2)40-39(45)31-22-30(36-26-46-25-35(49-36)29-13-7-5-8-14-29)23-32(24-31)47-20-9-4-3-6-12-28-15-10-16-34(33(28)18-19-38(43)44)48-21-11-17-37(41)42/h5,7,10,13,15-16,22-27H,3-4,6,8-9,11-12,14,17-21H2,1-2H3,(H,40,45)(H,41,42)(H,43,44)
InChIKeySJJHWYBGUJDQRW-UHFFFAOYSA-N
MW673.80 g/mol
LogP7.73
Rot. Bonds20

About 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid

4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid (PubChem CID 67340323) has the molecular formula C39H47NO9 and a molecular weight of 673.80 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid
PubChem CID67340323
Molecular FormulaC39H47NO9
Molecular Weight673.80 g/mol
Exact Mass673.33
IUPAC Name4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid
SMILESCC(C)NC(=O)c1cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCC(=O)O)cc(C2=COC=C(C3=CC=CCC3)O2)c1
InChIInChI=1S/C39H47NO9/c1-27(2)40-39(45)31-22-30(36-26-46-25-35(49-36)29-13-7-5-8-14-29)23-32(24-31)47-20-9-4-3-6-12-28-15-10-16-34(33(28)18-19-38(43)44)48-21-11-17-37(41)42/h5,7,10,13,15-16,22-27H,3-4,6,8-9,11-12,14,17-21H2,1-2H3,(H,40,45)(H,41,42)(H,43,44)
InChIKeySJJHWYBGUJDQRW-UHFFFAOYSA-N
XLogP7.73
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.80
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid (CID 67340323) is 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid is CC(C)NC(=O)c1cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCC(=O)O)cc(C2=COC=C(C3=CC=CCC3)O2)c1.
What is the InChIKey of 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid?
The InChIKey is SJJHWYBGUJDQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47NO9/c1-27(2)40-39(45)31-22-30(36-26-46-25-35(49-36)29-13-7-5-8-14-29)23-32(24-31)47-20-9-4-3-6-12-28-15-10-16-34(33(28)18-19-38(43)44)48-21-11-17-37(41)42/h5,7,10,13,15-16,22-27H,3-4,6,8-9,11-12,14,17-21H2,1-2H3,(H,40,45)(H,41,42)(H,43,44).
What are the key properties of 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid?
4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid has a molecular weight of 673.80 g/mol, XLogP of 7.73, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(propan-2-ylcarbamoyl)phenoxy]hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 67340323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).