2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid

C28H27NO4 — CID 54141147

IUPAC2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid
SMILESO=C(CCC1CCc2c(cccc2C(=O)C(=O)O)C1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27NO4/c30-25(29-26(20-8-3-1-4-9-20)21-10-5-2-6-11-21)17-15-19-14-16-23-22(18-19)12-7-13-24(23)27(31)28(32)33/h1-13,19,26H,14-18H2,(H,29,30)(H,32,33)
InChIKeyOBEOXELYTYGMBY-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.74
Rot. Bonds8

About 2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid

2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid (PubChem CID 54141147) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid
PubChem CID54141147
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid
SMILESO=C(CCC1CCc2c(cccc2C(=O)C(=O)O)C1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27NO4/c30-25(29-26(20-8-3-1-4-9-20)21-10-5-2-6-11-21)17-15-19-14-16-23-22(18-19)12-7-13-24(23)27(31)28(32)33/h1-13,19,26H,14-18H2,(H,29,30)(H,32,33)
InChIKeyOBEOXELYTYGMBY-UHFFFAOYSA-N
XLogP4.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid (CID 54141147) is 2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid is O=C(CCC1CCc2c(cccc2C(=O)C(=O)O)C1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid?
The InChIKey is OBEOXELYTYGMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c30-25(29-26(20-8-3-1-4-9-20)21-10-5-2-6-11-21)17-15-19-14-16-23-22(18-19)12-7-13-24(23)27(31)28(32)33/h1-13,19,26H,14-18H2,(H,29,30)(H,32,33).
What are the key properties of 2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid?
2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid has a molecular weight of 441.53 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(benzhydrylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 54141147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).