4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione

C19H13ClO4 — CID 53376459

IUPAC4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione
SMILESCC1=C(OCC(=O)c2ccc(Cl)cc2)c2ccccc2C(=O)C1=O
InChIInChI=1S/C19H13ClO4/c1-11-17(22)18(23)14-4-2-3-5-15(14)19(11)24-10-16(21)12-6-8-13(20)9-7-12/h2-9H,10H2,1H3
InChIKeyKCEWQVGOLRAORV-UHFFFAOYSA-N
MW340.76 g/mol
LogP3.74
Rot. Bonds4

About 4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione

4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione (PubChem CID 53376459) has the molecular formula C19H13ClO4 and a molecular weight of 340.76 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione
PubChem CID53376459
Molecular FormulaC19H13ClO4
Molecular Weight340.76 g/mol
Exact Mass340.05
IUPAC Name4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione
SMILESCC1=C(OCC(=O)c2ccc(Cl)cc2)c2ccccc2C(=O)C1=O
InChIInChI=1S/C19H13ClO4/c1-11-17(22)18(23)14-4-2-3-5-15(14)19(11)24-10-16(21)12-6-8-13(20)9-7-12/h2-9H,10H2,1H3
InChIKeyKCEWQVGOLRAORV-UHFFFAOYSA-N
XLogP3.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2-(4-methylphenoxy)ethanone
CID 43413080
1-(4-chlorophenyl)-2-(2-ethylphenoxy)ethanone
CID 43412426
1-(4-chlorophenyl)-2-[2-[(E)-prop-1-enyl]phenoxy]ethanone
CID 63566014
[2-(4-chlorophenyl)-2-oxoethyl] methanesulfonate
CID 71560088
1-(4-chlorophenyl)-2-(3-propan-2-ylphenoxy)ethanone
CID 43412075
1-(4-chlorophenyl)-2-(3-methoxyphenoxy)ethanone
CID 43412672
1-(4-chlorophenyl)-2-[2-(2-methylpropoxy)ethoxy]ethanone
CID 106448325
2-butan-2-yloxy-1-(4-chlorophenyl)ethanone
CID 60902738
[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2715298
2-(2-methylphenoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 43413186
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
1-(4-chlorophenyl)-2-(2,4,6-tribromophenoxy)ethanone
CID 60722971

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione (CID 53376459) is 4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione is CC1=C(OCC(=O)c2ccc(Cl)cc2)c2ccccc2C(=O)C1=O.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione?
The InChIKey is KCEWQVGOLRAORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO4/c1-11-17(22)18(23)14-4-2-3-5-15(14)19(11)24-10-16(21)12-6-8-13(20)9-7-12/h2-9H,10H2,1H3.
What are the key properties of 4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione?
4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione has a molecular weight of 340.76 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione is sourced from PubChem (CID 53376459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).