[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate

C21H18O3 — CID 7785268

IUPAC[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cccc3ccccc23)c(C)c1
InChIInChI=1S/C21H18O3/c1-14-10-11-17(15(2)12-14)20(22)13-24-21(23)19-9-5-7-16-6-3-4-8-18(16)19/h3-12H,13H2,1-2H3
InChIKeyRHMQLGJTJKZZOA-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.50
Rot. Bonds4

About [2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate

[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate (PubChem CID 7785268) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
PubChem CID7785268
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cccc3ccccc23)c(C)c1
InChIInChI=1S/C21H18O3/c1-14-10-11-17(15(2)12-14)20(22)13-24-21(23)19-9-5-7-16-6-3-4-8-18(16)19/h3-12H,13H2,1-2H3
InChIKeyRHMQLGJTJKZZOA-UHFFFAOYSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] naphthalene-1-carboxylate
CID 2450228
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-phenylbenzoate
CID 7229156
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 2569453
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870764
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502520
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066788
(2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate
CID 126184955
2-methylprop-2-enyl naphthalene-1-carboxylate
CID 22594823
[2-(benzylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544191
[2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 3298622
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132983
[2-(2-bromophenyl)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2345743

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate?
The IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate (CID 7785268) is [2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate is Cc1ccc(C(=O)COC(=O)c2cccc3ccccc23)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate?
The InChIKey is RHMQLGJTJKZZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-14-10-11-17(15(2)12-14)20(22)13-24-21(23)19-9-5-7-16-6-3-4-8-18(16)19/h3-12H,13H2,1-2H3.
What are the key properties of [2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate?
[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate is sourced from PubChem (CID 7785268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).