(6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one

C31H30ClNO — CID 139226581

IUPAC(6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one
SMILESO=C1/C(=C/c2ccccc2)CCCC12C(c1ccccc1)C(c1ccc(Cl)cc1)N1CCCC12
InChIInChI=1S/C31H30ClNO/c32-26-17-15-24(16-18-26)29-28(23-11-5-2-6-12-23)31(27-14-8-20-33(27)29)19-7-13-25(30(31)34)21-22-9-3-1-4-10-22/h1-6,9-12,15-18,21,27-29H,7-8,13-14,19-20H2/b25-21+
InChIKeySNUARKOVELSZKZ-NJNXFGOHSA-N
MW468.04 g/mol
LogP7.47
Rot. Bonds3

About (6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one

(6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one (PubChem CID 139226581) has the molecular formula C31H30ClNO and a molecular weight of 468.04 g/mol. Its IUPAC name is (6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one
PubChem CID139226581
Molecular FormulaC31H30ClNO
Molecular Weight468.04 g/mol
Exact Mass467.20
IUPAC Name(6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one
SMILESO=C1/C(=C/c2ccccc2)CCCC12C(c1ccccc1)C(c1ccc(Cl)cc1)N1CCCC12
InChIInChI=1S/C31H30ClNO/c32-26-17-15-24(16-18-26)29-28(23-11-5-2-6-12-23)31(27-14-8-20-33(27)29)19-7-13-25(30(31)34)21-22-9-3-1-4-10-22/h1-6,9-12,15-18,21,27-29H,7-8,13-14,19-20H2/b25-21+
InChIKeySNUARKOVELSZKZ-NJNXFGOHSA-N
XLogP7.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.04
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one?
The IUPAC name of (6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one (CID 139226581) is (6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one is O=C1/C(=C/c2ccccc2)CCCC12C(c1ccccc1)C(c1ccc(Cl)cc1)N1CCCC12.
What is the InChIKey of (6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one?
The InChIKey is SNUARKOVELSZKZ-NJNXFGOHSA-N. The full InChI is InChI=1S/C31H30ClNO/c32-26-17-15-24(16-18-26)29-28(23-11-5-2-6-12-23)31(27-14-8-20-33(27)29)19-7-13-25(30(31)34)21-22-9-3-1-4-10-22/h1-6,9-12,15-18,21,27-29H,7-8,13-14,19-20H2/b25-21+.
What are the key properties of (6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one?
(6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one has a molecular weight of 468.04 g/mol, XLogP of 7.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6'E)-6'-benzylidene-5-(4-chlorophenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 139226581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).