2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid

C30H34O5 — CID 57325841

IUPAC2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid
SMILESCCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CC(CC(=O)O)C4)c2)c(C)c1
InChIInChI=1S/C30H34O5/c1-4-33-10-11-34-28-12-20(2)30(21(3)13-28)25-7-5-6-22(14-25)19-35-27-9-8-24-15-23(17-29(31)32)16-26(24)18-27/h5-9,12-14,18,23H,4,10-11,15-17,19H2,1-3H3,(H,31,32)
InChIKeyDPCOBZIKVOEADX-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.15
Rot. Bonds11

About 2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid

2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid (PubChem CID 57325841) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is 2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid
PubChem CID57325841
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Name2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid
SMILESCCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CC(CC(=O)O)C4)c2)c(C)c1
InChIInChI=1S/C30H34O5/c1-4-33-10-11-34-28-12-20(2)30(21(3)13-28)25-7-5-6-22(14-25)19-35-27-9-8-24-15-23(17-29(31)32)16-26(24)18-27/h5-9,12-14,18,23H,4,10-11,15-17,19H2,1-3H3,(H,31,32)
InChIKeyDPCOBZIKVOEADX-UHFFFAOYSA-N
XLogP6.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.15
H-Bond Donors ≤ 51
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 2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid?
The IUPAC name of 2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid (CID 57325841) is 2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid is CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CC(CC(=O)O)C4)c2)c(C)c1.
What is the InChIKey of 2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid?
The InChIKey is DPCOBZIKVOEADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O5/c1-4-33-10-11-34-28-12-20(2)30(21(3)13-28)25-7-5-6-22(14-25)19-35-27-9-8-24-15-23(17-29(31)32)16-26(24)18-27/h5-9,12-14,18,23H,4,10-11,15-17,19H2,1-3H3,(H,31,32).
What are the key properties of 2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid?
2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid has a molecular weight of 474.60 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-2-yl]acetic acid is sourced from PubChem (CID 57325841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).