4-[2-(4-chlorophenyl)ethylamino]-1-oxaspiro[4.5]dec-3-en-2-one

C17H20ClNO2 — CID 586800

IUPAC4-[2-(4-chlorophenyl)ethylamino]-1-oxaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C(NCCc2ccc(Cl)cc2)C2(CCCCC2)O1
InChIInChI=1S/C17H20ClNO2/c18-14-6-4-13(5-7-14)8-11-19-15-12-16(20)21-17(15)9-2-1-3-10-17/h4-7,12,19H,1-3,8-11H2
InChIKeyIHJRTBYGIVJTJI-UHFFFAOYSA-N
MW305.80 g/mol
LogP3.62
Rot. Bonds4

About 4-[2-(4-chlorophenyl)ethylamino]-1-oxaspiro[4.5]dec-3-en-2-one

4-[2-(4-chlorophenyl)ethylamino]-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 586800) has the molecular formula C17H20ClNO2 and a molecular weight of 305.80 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethylamino]-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethylamino]-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID586800
Molecular FormulaC17H20ClNO2
Molecular Weight305.80 g/mol
Exact Mass305.12
IUPAC Name4-[2-(4-chlorophenyl)ethylamino]-1-oxaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C(NCCc2ccc(Cl)cc2)C2(CCCCC2)O1
InChIInChI=1S/C17H20ClNO2/c18-14-6-4-13(5-7-14)8-11-19-15-12-16(20)21-17(15)9-2-1-3-10-17/h4-7,12,19H,1-3,8-11H2
InChIKeyIHJRTBYGIVJTJI-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethylamino]-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-[2-(4-chlorophenyl)ethylamino]-1-oxaspiro[4.5]dec-3-en-2-one (CID 586800) is 4-[2-(4-chlorophenyl)ethylamino]-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethylamino]-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethylamino]-1-oxaspiro[4.5]dec-3-en-2-one is O=C1C=C(NCCc2ccc(Cl)cc2)C2(CCCCC2)O1.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethylamino]-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is IHJRTBYGIVJTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c18-14-6-4-13(5-7-14)8-11-19-15-12-16(20)21-17(15)9-2-1-3-10-17/h4-7,12,19H,1-3,8-11H2.
What are the key properties of 4-[2-(4-chlorophenyl)ethylamino]-1-oxaspiro[4.5]dec-3-en-2-one?
4-[2-(4-chlorophenyl)ethylamino]-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 305.80 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethylamino]-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 586800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).