naphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate

C23H22O3 — CID 7221754

IUPACnaphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCc2cccc3ccccc23)c1
InChIInChI=1S/C23H22O3/c1-16-10-11-17(2)21(14-16)22(24)12-13-23(25)26-15-19-8-5-7-18-6-3-4-9-20(18)19/h3-11,14H,12-13,15H2,1-2H3
InChIKeyQSIARKXEAPSGLW-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.16
Rot. Bonds6

About naphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate

naphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate (PubChem CID 7221754) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate
PubChem CID7221754
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Namenaphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCc2cccc3ccccc23)c1
InChIInChI=1S/C23H22O3/c1-16-10-11-17(2)21(14-16)22(24)12-13-23(25)26-15-19-8-5-7-18-6-3-4-9-20(18)19/h3-11,14H,12-13,15H2,1-2H3
InChIKeyQSIARKXEAPSGLW-UHFFFAOYSA-N
XLogP5.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze naphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate 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-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42966150
naphthalen-1-ylmethyl propanoate
CID 13262702
[2-(2-acetylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7221760
3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid
CID 19783487
1-(2-amino-5-methylphenyl)-2-naphthalen-1-ylethanone
CID 116581294
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212915
(6-methylnaphthalen-1-yl)methyl acetate
CID 13499502
naphthalen-1-ylmethyl 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827559
(2,5-dimethylphenyl)-naphthalen-1-ylmethanone
CID 43337274
1-(2-hydroxy-5-methylphenyl)-2-naphthalen-1-ylethanone
CID 155671739
[2-(2-chloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212798
1-[(2,5-dimethylphenoxy)methyl]naphthalene
CID 78906369

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of naphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate (CID 7221754) is naphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for naphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for naphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C)c(C(=O)CCC(=O)OCc2cccc3ccccc23)c1.
What is the InChIKey of naphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The InChIKey is QSIARKXEAPSGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3/c1-16-10-11-17(2)21(14-16)22(24)12-13-23(25)26-15-19-8-5-7-18-6-3-4-9-20(18)19/h3-11,14H,12-13,15H2,1-2H3.
What are the key properties of naphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate?
naphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate has a molecular weight of 346.43 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7221754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).