3'-(2,4-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one

C17H12Cl2O2 — CID 134952815

IUPAC3'-(2,4-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
SMILESO=C1c2ccccc2CCC12OC2c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl2O2/c18-11-5-6-13(14(19)9-11)16-17(21-16)8-7-10-3-1-2-4-12(10)15(17)20/h1-6,9,16H,7-8H2
InChIKeyYTWRKLBRAJJJNY-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.63
Rot. Bonds1

About 3'-(2,4-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one

3'-(2,4-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one (PubChem CID 134952815) has the molecular formula C17H12Cl2O2 and a molecular weight of 319.19 g/mol. Its IUPAC name is 3'-(2,4-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one.

Molecular Properties

Compound Name3'-(2,4-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
PubChem CID134952815
Molecular FormulaC17H12Cl2O2
Molecular Weight319.19 g/mol
Exact Mass318.02
IUPAC Name3'-(2,4-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
SMILESO=C1c2ccccc2CCC12OC2c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl2O2/c18-11-5-6-13(14(19)9-11)16-17(21-16)8-7-10-3-1-2-4-12(10)15(17)20/h1-6,9,16H,7-8H2
InChIKeyYTWRKLBRAJJJNY-UHFFFAOYSA-N
XLogP4.63
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3'-(2,4-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
The IUPAC name of 3'-(2,4-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one (CID 134952815) is 3'-(2,4-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one.
What is the SMILES notation for 3'-(2,4-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
The canonical SMILES for 3'-(2,4-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one is O=C1c2ccccc2CCC12OC2c1ccc(Cl)cc1Cl.
What is the InChIKey of 3'-(2,4-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
The InChIKey is YTWRKLBRAJJJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O2/c18-11-5-6-13(14(19)9-11)16-17(21-16)8-7-10-3-1-2-4-12(10)15(17)20/h1-6,9,16H,7-8H2.
What are the key properties of 3'-(2,4-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
3'-(2,4-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one has a molecular weight of 319.19 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(2,4-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one is sourced from PubChem (CID 134952815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).