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

C17H13ClO2 — CID 127256723

IUPAC3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
SMILESO=C1c2ccccc2CC(c2ccc(Cl)cc2)C12CO2
InChIInChI=1S/C17H13ClO2/c18-13-7-5-11(6-8-13)15-9-12-3-1-2-4-14(12)16(19)17(15)10-20-17/h1-8,15H,9-10H2
InChIKeyTVGWISOIJLPQBI-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.63
Rot. Bonds1

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

3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one (PubChem CID 127256723) has the molecular formula C17H13ClO2 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
PubChem CID127256723
Molecular FormulaC17H13ClO2
Molecular Weight284.74 g/mol
Exact Mass284.06
IUPAC Name3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
SMILESO=C1c2ccccc2CC(c2ccc(Cl)cc2)C12CO2
InChIInChI=1S/C17H13ClO2/c18-13-7-5-11(6-8-13)15-9-12-3-1-2-4-14(12)16(19)17(15)10-20-17/h1-8,15H,9-10H2
InChIKeyTVGWISOIJLPQBI-UHFFFAOYSA-N
XLogP3.63
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.63
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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Related Compounds

(2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6933126
(2R,3'R)-3'-phenylspiro[3H-indene-2,2'-oxirane]-1-one
CID 736601
(2S,3'S)-3'-(4-fluorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6933122
CID 164581953
CID 164581953
2-(4-chlorophenyl)sulfanyl-2-fluoro-3H-inden-1-one
CID 86212326
(2S,3'R)-3'-cyclohexylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 11139739
(3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
CID 6933143
(3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
CID 6933149
(1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione
CID 23254851
(2R,3'S)-3'-propan-2-ylspiro[3H-indene-2,2'-oxirane]-1-one
CID 102246786
(2S)-6-chloro-2-(4-chlorophenyl)-2,3-dihydroinden-1-one
CID 125481365
CID 101429521
CID 101429521

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
The IUPAC name of 3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one (CID 127256723) is 3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
The canonical SMILES for 3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one is O=C1c2ccccc2CC(c2ccc(Cl)cc2)C12CO2.
What is the InChIKey of 3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
The InChIKey is TVGWISOIJLPQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2/c18-13-7-5-11(6-8-13)15-9-12-3-1-2-4-14(12)16(19)17(15)10-20-17/h1-8,15H,9-10H2.
What are the key properties of 3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one has a molecular weight of 284.74 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one is sourced from PubChem (CID 127256723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).