4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid

C28H25NO3 — CID 10550213

IUPAC4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(C(=O)O)cc2c(-c3ccccc3)cccc12
InChIInChI=1S/C28H25NO3/c1-29(16-15-20-9-4-2-5-10-20)27(30)19-22-17-23(28(31)32)18-26-24(13-8-14-25(22)26)21-11-6-3-7-12-21/h2-14,17-18H,15-16,19H2,1H3,(H,31,32)
InChIKeyXQVSGXAXDJMPTL-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.45
Rot. Bonds7

About 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid

4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid (PubChem CID 10550213) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid
PubChem CID10550213
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(C(=O)O)cc2c(-c3ccccc3)cccc12
InChIInChI=1S/C28H25NO3/c1-29(16-15-20-9-4-2-5-10-20)27(30)19-22-17-23(28(31)32)18-26-24(13-8-14-25(22)26)21-11-6-3-7-12-21/h2-14,17-18H,15-16,19H2,1H3,(H,31,32)
InChIKeyXQVSGXAXDJMPTL-UHFFFAOYSA-N
XLogP5.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid?
The IUPAC name of 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid (CID 10550213) is 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid is CN(CCc1ccccc1)C(=O)Cc1cc(C(=O)O)cc2c(-c3ccccc3)cccc12.
What is the InChIKey of 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid?
The InChIKey is XQVSGXAXDJMPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c1-29(16-15-20-9-4-2-5-10-20)27(30)19-22-17-23(28(31)32)18-26-24(13-8-14-25(22)26)21-11-6-3-7-12-21/h2-14,17-18H,15-16,19H2,1H3,(H,31,32).
What are the key properties of 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid?
4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid has a molecular weight of 423.51 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 10550213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).