4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid

C29H27NO4 — CID 10503860

IUPAC4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(C(=O)O)cc2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C29H27NO4/c1-30(15-14-21-8-4-2-5-9-21)28(31)19-24-17-25(29(32)33)16-23-18-26(12-13-27(23)24)34-20-22-10-6-3-7-11-22/h2-13,16-18H,14-15,19-20H2,1H3,(H,32,33)
InChIKeyMNPGQDBQHGXNFX-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.36
Rot. Bonds9

About 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid

4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid (PubChem CID 10503860) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid
PubChem CID10503860
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(C(=O)O)cc2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C29H27NO4/c1-30(15-14-21-8-4-2-5-9-21)28(31)19-24-17-25(29(32)33)16-23-18-26(12-13-27(23)24)34-20-22-10-6-3-7-11-22/h2-13,16-18H,14-15,19-20H2,1H3,(H,32,33)
InChIKeyMNPGQDBQHGXNFX-UHFFFAOYSA-N
XLogP5.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid (CID 10503860) is 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid is CN(CCc1ccccc1)C(=O)Cc1cc(C(=O)O)cc2cc(OCc3ccccc3)ccc12.
What is the InChIKey of 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid?
The InChIKey is MNPGQDBQHGXNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-30(15-14-21-8-4-2-5-9-21)28(31)19-24-17-25(29(32)33)16-23-18-26(12-13-27(23)24)34-20-22-10-6-3-7-11-22/h2-13,16-18H,14-15,19-20H2,1H3,(H,32,33).
What are the key properties of 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid?
4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid has a molecular weight of 453.54 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 10503860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).