(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate

C19H17ClO3 — CID 8910624

IUPAC(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate
SMILESCc1ccc(OC(=O)Cc2ccc(Cl)cc2)c2c1CCCC2=O
InChIInChI=1S/C19H17ClO3/c1-12-5-10-17(19-15(12)3-2-4-16(19)21)23-18(22)11-13-6-8-14(20)9-7-13/h5-10H,2-4,11H2,1H3
InChIKeyVRCABIFFKCOGQW-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.32
Rot. Bonds3

About (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate

(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate (PubChem CID 8910624) has the molecular formula C19H17ClO3 and a molecular weight of 328.80 g/mol. Its IUPAC name is (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate
PubChem CID8910624
Molecular FormulaC19H17ClO3
Molecular Weight328.80 g/mol
Exact Mass328.09
IUPAC Name(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate
SMILESCc1ccc(OC(=O)Cc2ccc(Cl)cc2)c2c1CCCC2=O
InChIInChI=1S/C19H17ClO3/c1-12-5-10-17(19-15(12)3-2-4-16(19)21)23-18(22)11-13-6-8-14(20)9-7-13/h5-10H,2-4,11H2,1H3
InChIKeyVRCABIFFKCOGQW-UHFFFAOYSA-N
XLogP4.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate 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

(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate
CID 8910540
(2-chlorophenyl) 2-(4-chlorophenyl)acetate
CID 3431914
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005
5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 13357311
1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate
CID 3888774
(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
CID 8799991
(4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate
CID 43038692
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 4024551
(2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate
CID 2470853
ethyl 3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 50851083
(4-acetamidophenyl) 2-(4-chlorophenyl)acetate
CID 4938737
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750311

Frequently Asked Questions

What is the IUPAC name of (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate?
The IUPAC name of (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate (CID 8910624) is (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate.
What is the SMILES notation for (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate?
The canonical SMILES for (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate is Cc1ccc(OC(=O)Cc2ccc(Cl)cc2)c2c1CCCC2=O.
What is the InChIKey of (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate?
The InChIKey is VRCABIFFKCOGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO3/c1-12-5-10-17(19-15(12)3-2-4-16(19)21)23-18(22)11-13-6-8-14(20)9-7-13/h5-10H,2-4,11H2,1H3.
What are the key properties of (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate?
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate has a molecular weight of 328.80 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 8910624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).