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

C19H13ClO3 — CID 1473361

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(CC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H13ClO3/c1-11-16(10-17(21)12-6-8-13(20)9-7-12)19(23)15-5-3-2-4-14(15)18(11)22/h2-9H,10H2,1H3
InChIKeyUMCNAUYVYMKGJY-UHFFFAOYSA-N
MW324.76 g/mol
LogP4.31
Rot. Bonds3

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

2-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione (PubChem CID 1473361) has the molecular formula C19H13ClO3 and a molecular weight of 324.76 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione
PubChem CID1473361
Molecular FormulaC19H13ClO3
Molecular Weight324.76 g/mol
Exact Mass324.06
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(CC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H13ClO3/c1-11-16(10-17(21)12-6-8-13(20)9-7-12)19(23)15-5-3-2-4-14(15)18(11)22/h2-9H,10H2,1H3
InChIKeyUMCNAUYVYMKGJY-UHFFFAOYSA-N
XLogP4.31
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione (CID 1473361) is 2-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione is CC1=C(CC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is UMCNAUYVYMKGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO3/c1-11-16(10-17(21)12-6-8-13(20)9-7-12)19(23)15-5-3-2-4-14(15)18(11)22/h2-9H,10H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione?
2-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 324.76 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 1473361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).