[3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone

C21H22O4 — CID 46886656

IUPAC[3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
SMILESCOc1ccc(C2OC2C(=O)c2ccc3c(c2)CCCC3)cc1OC
InChIInChI=1S/C21H22O4/c1-23-17-10-9-16(12-18(17)24-2)20-21(25-20)19(22)15-8-7-13-5-3-4-6-14(13)11-15/h7-12,20-21H,3-6H2,1-2H3
InChIKeyKWLBBLKUVYSSKB-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.91
Rot. Bonds5

About [3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone

[3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone (PubChem CID 46886656) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
PubChem CID46886656
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name[3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
SMILESCOc1ccc(C2OC2C(=O)c2ccc3c(c2)CCCC3)cc1OC
InChIInChI=1S/C21H22O4/c1-23-17-10-9-16(12-18(17)24-2)20-21(25-20)19(22)15-8-7-13-5-3-4-6-14(13)11-15/h7-12,20-21H,3-6H2,1-2H3
InChIKeyKWLBBLKUVYSSKB-UHFFFAOYSA-N
XLogP3.91
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The IUPAC name of [3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone (CID 46886656) is [3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone is COc1ccc(C2OC2C(=O)c2ccc3c(c2)CCCC3)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The InChIKey is KWLBBLKUVYSSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-23-17-10-9-16(12-18(17)24-2)20-21(25-20)19(22)15-8-7-13-5-3-4-6-14(13)11-15/h7-12,20-21H,3-6H2,1-2H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
[3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone has a molecular weight of 338.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone is sourced from PubChem (CID 46886656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).