2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C29H31NO4 — CID 23355363

IUPAC2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCN(CC1CCc2c(cccc2OCC(=O)O)C1)C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO4/c1-30(19-21-15-16-25-24(17-21)13-8-14-27(25)34-20-29(32)33)28(31)18-26(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,21,26H,15-20H2,1H3,(H,32,33)
InChIKeyWASKRVMYOCOJOH-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.94
Rot. Bonds9

About 2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 23355363) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID23355363
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCN(CC1CCc2c(cccc2OCC(=O)O)C1)C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO4/c1-30(19-21-15-16-25-24(17-21)13-8-14-27(25)34-20-29(32)33)28(31)18-26(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,21,26H,15-20H2,1H3,(H,32,33)
InChIKeyWASKRVMYOCOJOH-UHFFFAOYSA-N
XLogP4.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 23355304
methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 139633003
2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 67710383
2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355312
2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355372
2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 54498262
2-[[6-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19004218
2-[[6-[2-[[2-(N-benzylanilino)acetyl]-methylamino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 15230242
2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 10718466
2-[[6-(3-pyridin-2-ylpropyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 139611330
2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19377540
ethane;(5-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl N,N-dimethylcarbamate
CID 90946427

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 23355363) is 2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CN(CC1CCc2c(cccc2OCC(=O)O)C1)C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is WASKRVMYOCOJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-30(19-21-15-16-25-24(17-21)13-8-14-27(25)34-20-29(32)33)28(31)18-26(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,21,26H,15-20H2,1H3,(H,32,33).
What are the key properties of 2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 457.57 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 23355363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).