2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C29H31NO4 — CID 23355372

IUPAC2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(CC(=O)NCCC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H31NO4/c31-28(19-21-14-15-26-24(18-21)12-7-13-27(26)34-20-29(32)33)30-17-16-25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,21,25H,14-20H2,(H,30,31)(H,32,33)
InChIKeyYAEWXHUOKHHEIK-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.98
Rot. Bonds10

About 2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 23355372) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID23355372
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(CC(=O)NCCC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H31NO4/c31-28(19-21-14-15-26-24(18-21)12-7-13-27(26)34-20-29(32)33)30-17-16-25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,21,25H,14-20H2,(H,30,31)(H,32,33)
InChIKeyYAEWXHUOKHHEIK-UHFFFAOYSA-N
XLogP4.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355363
2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355312
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-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 10718466
methyl 2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 15237997
2-[[6-(3-pyridin-2-ylpropyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 139611330
2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 57129255
2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19377540
2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 67785495
2-[3-[[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
CID 119246569
methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 139633003

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 23355372) is 2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(CC(=O)NCCC(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is YAEWXHUOKHHEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c31-28(19-21-14-15-26-24(18-21)12-7-13-27(26)34-20-29(32)33)30-17-16-25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,21,25H,14-20H2,(H,30,31)(H,32,33).
What are the key properties of 2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 457.57 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 23355372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).