4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-phenylmethoxynaphthalene-2-carboxylic acid

C29H27NO4 — CID 10671378

IUPAC4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-phenylmethoxynaphthalene-2-carboxylic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(C(=O)O)c(OCc2ccccc2)c2ccccc12
InChIInChI=1S/C29H27NO4/c1-30(17-16-21-10-4-2-5-11-21)27(31)19-23-18-26(29(32)33)28(25-15-9-8-14-24(23)25)34-20-22-12-6-3-7-13-22/h2-15,18H,16-17,19-20H2,1H3,(H,32,33)
InChIKeyRLLHAGPLTWFMCZ-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.36
Rot. Bonds9

About 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-phenylmethoxynaphthalene-2-carboxylic acid

4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-phenylmethoxynaphthalene-2-carboxylic acid (PubChem CID 10671378) 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]-1-phenylmethoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-phenylmethoxynaphthalene-2-carboxylic acid
PubChem CID10671378
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-phenylmethoxynaphthalene-2-carboxylic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(C(=O)O)c(OCc2ccccc2)c2ccccc12
InChIInChI=1S/C29H27NO4/c1-30(17-16-21-10-4-2-5-11-21)27(31)19-23-18-26(29(32)33)28(25-15-9-8-14-24(23)25)34-20-22-12-6-3-7-13-22/h2-15,18H,16-17,19-20H2,1H3,(H,32,33)
InChIKeyRLLHAGPLTWFMCZ-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

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Related Compounds

Pf-04418948
CID 25114442
Bephenium Hydroxynaphthoate
CID 54678490
RG 14893
CID 132379
2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-
CID 122566
Cbobnea
CID 9957516
N-[2-(7-{4-[4''-Methoxycarbonylbiphenyl-4-yloxy]-butoxy}naphthalen-1-yl)ethyl]acetamide
CID 10301190
(2E,4E)-5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]penta-2,4-dienoic acid
CID 10839275
(2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid
CID 10839343
N-[2-{7-(4-[8-(carboxymethyl)naphthalen-2-yloxy]butoxy)naphthalen-1-yl}ethyl]acetamide
CID 18007928
(R)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-phenoxybiphenyl-4-carboxylic acid
CID 24823296
3-[4-(2-Acetylaminoethyl)-6-methoxynaphth-2-yl]benzoic acid methyl ester
CID 44579260
3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid
CID 71562533

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-phenylmethoxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-phenylmethoxynaphthalene-2-carboxylic acid (CID 10671378) is 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-phenylmethoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-phenylmethoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-phenylmethoxynaphthalene-2-carboxylic acid is CN(CCc1ccccc1)C(=O)Cc1cc(C(=O)O)c(OCc2ccccc2)c2ccccc12.
What is the InChIKey of 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-phenylmethoxynaphthalene-2-carboxylic acid?
The InChIKey is RLLHAGPLTWFMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-30(17-16-21-10-4-2-5-11-21)27(31)19-23-18-26(29(32)33)28(25-15-9-8-14-24(23)25)34-20-22-12-6-3-7-13-22/h2-15,18H,16-17,19-20H2,1H3,(H,32,33).
What are the key properties of 4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-phenylmethoxynaphthalene-2-carboxylic acid?
4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-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]-1-phenylmethoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 10671378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).