(3R,3'E)-3'-[(4-chlorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one

C18H14ClNO2 — CID 166445874

IUPAC(3R,3'E)-3'-[(4-chlorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one
SMILESO=C1N[C@]2(OCC/C2=C\c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H14ClNO2/c19-14-7-5-12(6-8-14)11-13-9-10-22-18(13)16-4-2-1-3-15(16)17(21)20-18/h1-8,11H,9-10H2,(H,20,21)/b13-11+/t18-/m1/s1
InChIKeyYIQSSNRHPSXSHE-IYPOZPNPSA-N
MW311.77 g/mol
LogP3.74
Rot. Bonds1

About (3R,3'E)-3'-[(4-chlorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one

(3R,3'E)-3'-[(4-chlorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one (PubChem CID 166445874) has the molecular formula C18H14ClNO2 and a molecular weight of 311.77 g/mol. Its IUPAC name is (3R,3'E)-3'-[(4-chlorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one.

Molecular Properties

Compound Name(3R,3'E)-3'-[(4-chlorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one
PubChem CID166445874
Molecular FormulaC18H14ClNO2
Molecular Weight311.77 g/mol
Exact Mass311.07
IUPAC Name(3R,3'E)-3'-[(4-chlorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one
SMILESO=C1N[C@]2(OCC/C2=C\c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H14ClNO2/c19-14-7-5-12(6-8-14)11-13-9-10-22-18(13)16-4-2-1-3-15(16)17(21)20-18/h1-8,11H,9-10H2,(H,20,21)/b13-11+/t18-/m1/s1
InChIKeyYIQSSNRHPSXSHE-IYPOZPNPSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3'E)-3'-[(4-chlorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one?
The IUPAC name of (3R,3'E)-3'-[(4-chlorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one (CID 166445874) is (3R,3'E)-3'-[(4-chlorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one.
What is the SMILES notation for (3R,3'E)-3'-[(4-chlorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one?
The canonical SMILES for (3R,3'E)-3'-[(4-chlorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one is O=C1N[C@]2(OCC/C2=C\c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of (3R,3'E)-3'-[(4-chlorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one?
The InChIKey is YIQSSNRHPSXSHE-IYPOZPNPSA-N. The full InChI is InChI=1S/C18H14ClNO2/c19-14-7-5-12(6-8-14)11-13-9-10-22-18(13)16-4-2-1-3-15(16)17(21)20-18/h1-8,11H,9-10H2,(H,20,21)/b13-11+/t18-/m1/s1.
What are the key properties of (3R,3'E)-3'-[(4-chlorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one?
(3R,3'E)-3'-[(4-chlorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one has a molecular weight of 311.77 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'E)-3'-[(4-chlorophenyl)methylidene]spiro[2H-isoindole-3,2'-oxolane]-1-one is sourced from PubChem (CID 166445874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).