3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid

C29H33NO4 — CID 170280469

IUPAC3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid
SMILESCCOc1cc(-c2ccc(NCCC(=O)O)cc2COC2Cc3ccccc3C2)cc(C)c1C
InChIInChI=1S/C29H33NO4/c1-4-33-28-17-23(13-19(2)20(28)3)27-10-9-25(30-12-11-29(31)32)14-24(27)18-34-26-15-21-7-5-6-8-22(21)16-26/h5-10,13-14,17,26,30H,4,11-12,15-16,18H2,1-3H3,(H,31,32)
InChIKeyYOGNVTSBNCZJAJ-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.94
Rot. Bonds10

About 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid

3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid (PubChem CID 170280469) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid
PubChem CID170280469
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid
SMILESCCOc1cc(-c2ccc(NCCC(=O)O)cc2COC2Cc3ccccc3C2)cc(C)c1C
InChIInChI=1S/C29H33NO4/c1-4-33-28-17-23(13-19(2)20(28)3)27-10-9-25(30-12-11-29(31)32)14-24(27)18-34-26-15-21-7-5-6-8-22(21)16-26/h5-10,13-14,17,26,30H,4,11-12,15-16,18H2,1-3H3,(H,31,32)
InChIKeyYOGNVTSBNCZJAJ-UHFFFAOYSA-N
XLogP5.94
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid?
The IUPAC name of 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid (CID 170280469) is 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid.
What is the SMILES notation for 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid?
The canonical SMILES for 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid is CCOc1cc(-c2ccc(NCCC(=O)O)cc2COC2Cc3ccccc3C2)cc(C)c1C.
What is the InChIKey of 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid?
The InChIKey is YOGNVTSBNCZJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-4-33-28-17-23(13-19(2)20(28)3)27-10-9-25(30-12-11-29(31)32)14-24(27)18-34-26-15-21-7-5-6-8-22(21)16-26/h5-10,13-14,17,26,30H,4,11-12,15-16,18H2,1-3H3,(H,31,32).
What are the key properties of 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid?
3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid has a molecular weight of 459.59 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid is sourced from PubChem (CID 170280469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).