1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate

C15H12Cl2O3 — CID 102480202

IUPAC1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate
SMILESO=C(OC(CCl)CCl)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C15H12Cl2O3/c16-8-13(9-17)20-15(19)14(18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13H,8-9H2
InChIKeySDNUWABEWGVWIA-UHFFFAOYSA-N
MW311.16 g/mol
LogP3.41
Rot. Bonds5

About 1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate

1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate (PubChem CID 102480202) has the molecular formula C15H12Cl2O3 and a molecular weight of 311.16 g/mol. Its IUPAC name is 1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate.

Molecular Properties

Compound Name1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate
PubChem CID102480202
Molecular FormulaC15H12Cl2O3
Molecular Weight311.16 g/mol
Exact Mass310.02
IUPAC Name1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate
SMILESO=C(OC(CCl)CCl)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C15H12Cl2O3/c16-8-13(9-17)20-15(19)14(18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13H,8-9H2
InChIKeySDNUWABEWGVWIA-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
methyl 2-naphthalen-2-yl-2-oxoacetate
CID 3726008
dipropan-2-yl (2R,3R)-2-hydroxy-3-(2-naphthalen-2-yl-2-oxoacetyl)oxybutanedioate
CID 177435126
2-naphthalen-2-yl-2-oxoacetyl chloride
CID 19347531
benzyl 2-naphthalen-2-yl-2-oxoacetate
CID 18370584
dinaphthalen-2-ylmethanone
CID 10945915
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
naphthalene-2-carboxylic acid
CID 175967775
(2R)-2-chloro-1-naphthalen-2-ylpropan-1-one
CID 93494503
dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate
CID 102483861

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate?
The IUPAC name of 1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate (CID 102480202) is 1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate.
What is the SMILES notation for 1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate?
The canonical SMILES for 1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate is O=C(OC(CCl)CCl)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of 1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate?
The InChIKey is SDNUWABEWGVWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O3/c16-8-13(9-17)20-15(19)14(18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13H,8-9H2.
What are the key properties of 1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate?
1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate has a molecular weight of 311.16 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-yl 2-naphthalen-2-yl-2-oxoacetate is sourced from PubChem (CID 102480202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).