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

C29H31NO4 — CID 23355334

IUPAC2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2CCC(=O)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO4/c31-28(30-26(23-11-5-2-6-12-23)19-21-9-3-1-4-10-21)18-17-22-13-7-15-25-24(22)14-8-16-27(25)34-20-29(32)33/h1-6,8-12,14,16,22,26H,7,13,15,17-20H2,(H,30,31)(H,32,33)
InChIKeyCRFBYEAGLKRTNS-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.45
Rot. Bonds10

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

2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 23355334) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID23355334
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2CCC(=O)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO4/c31-28(30-26(23-11-5-2-6-12-23)19-21-9-3-1-4-10-21)18-17-22-13-7-15-25-24(22)14-8-16-27(25)34-20-29(32)33/h1-6,8-12,14,16,22,26H,7,13,15,17-20H2,(H,30,31)(H,32,33)
InChIKeyCRFBYEAGLKRTNS-UHFFFAOYSA-N
XLogP5.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 23355334) is 2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2CCC(=O)NC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is CRFBYEAGLKRTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c31-28(30-26(23-11-5-2-6-12-23)19-21-9-3-1-4-10-21)18-17-22-13-7-15-25-24(22)14-8-16-27(25)34-20-29(32)33/h1-6,8-12,14,16,22,26H,7,13,15,17-20H2,(H,30,31)(H,32,33).
What are the key properties of 2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 457.57 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(1,2-diphenylethylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 23355334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).