2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C29H33NO5 — CID 11271473

IUPAC2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCOCCOc1cc(C)c(-c2cccc(CNc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIInChI=1S/C29H33NO5/c1-4-33-10-11-34-25-12-19(2)29(20(3)13-25)22-7-5-6-21(14-22)17-30-24-8-9-26-23(15-28(31)32)18-35-27(26)16-24/h5-9,12-14,16,23,30H,4,10-11,15,17-18H2,1-3H3,(H,31,32)
InChIKeyLEQURGIJVFLRPH-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.95
Rot. Bonds11

About 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 11271473) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID11271473
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCOCCOc1cc(C)c(-c2cccc(CNc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIInChI=1S/C29H33NO5/c1-4-33-10-11-34-25-12-19(2)29(20(3)13-25)22-7-5-6-21(14-22)17-30-24-8-9-26-23(15-28(31)32)18-35-27(26)16-24/h5-9,12-14,16,23,30H,4,10-11,15,17-18H2,1-3H3,(H,31,32)
InChIKeyLEQURGIJVFLRPH-UHFFFAOYSA-N
XLogP5.95
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 11271473) is 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CCOCCOc1cc(C)c(-c2cccc(CNc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1.
What is the InChIKey of 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is LEQURGIJVFLRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-4-33-10-11-34-25-12-19(2)29(20(3)13-25)22-7-5-6-21(14-22)17-30-24-8-9-26-23(15-28(31)32)18-35-27(26)16-24/h5-9,12-14,16,23,30H,4,10-11,15,17-18H2,1-3H3,(H,31,32).
What are the key properties of 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 475.59 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 11271473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).