3-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

C30H33NO6 — CID 23017116

IUPAC3-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C30H33NO6/c1-20(2)16-26(23-10-12-27-28(18-23)36-15-14-35-27)31-30(34)25-17-21(8-9-22(25)11-13-29(32)33)19-37-24-6-4-3-5-7-24/h3-10,12,17-18,20,26H,11,13-16,19H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyXRJORJOEXYTMGE-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.57
Rot. Bonds11

About 3-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

3-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017116) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017116
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Name3-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C30H33NO6/c1-20(2)16-26(23-10-12-27-28(18-23)36-15-14-35-27)31-30(34)25-17-21(8-9-22(25)11-13-29(32)33)19-37-24-6-4-3-5-7-24/h3-10,12,17-18,20,26H,11,13-16,19H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyXRJORJOEXYTMGE-UHFFFAOYSA-N
XLogP5.57
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017116) is 3-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is XRJORJOEXYTMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6/c1-20(2)16-26(23-10-12-27-28(18-23)36-15-14-35-27)31-30(34)25-17-21(8-9-22(25)11-13-29(32)33)19-37-24-6-4-3-5-7-24/h3-10,12,17-18,20,26H,11,13-16,19H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 3-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 503.60 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).