1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one

C27H30ClNO — CID 51353977

IUPAC1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one
SMILESCCCCCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2
InChIInChI=1S/C27H30ClNO/c1-4-5-7-12-23(30)26-25(20-13-15-21(28)16-14-20)24(19-10-8-6-9-11-19)22-17-27(2,3)18-29(22)26/h6,8-11,13-16H,4-5,7,12,17-18H2,1-3H3
InChIKeyMFRJJTWILUBONP-UHFFFAOYSA-N
MW420.00 g/mol
LogP7.82
Rot. Bonds7

About 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one

1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one (PubChem CID 51353977) has the molecular formula C27H30ClNO and a molecular weight of 420.00 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one
PubChem CID51353977
Molecular FormulaC27H30ClNO
Molecular Weight420.00 g/mol
Exact Mass419.20
IUPAC Name1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one
SMILESCCCCCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2
InChIInChI=1S/C27H30ClNO/c1-4-5-7-12-23(30)26-25(20-13-15-21(28)16-14-20)24(19-10-8-6-9-11-19)22-17-27(2,3)18-29(22)26/h6,8-11,13-16H,4-5,7,12,17-18H2,1-3H3
InChIKeyMFRJJTWILUBONP-UHFFFAOYSA-N
XLogP7.82
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.00
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one?
The IUPAC name of 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one (CID 51353977) is 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one?
The canonical SMILES for 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one is CCCCCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2.
What is the InChIKey of 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one?
The InChIKey is MFRJJTWILUBONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO/c1-4-5-7-12-23(30)26-25(20-13-15-21(28)16-14-20)24(19-10-8-6-9-11-19)22-17-27(2,3)18-29(22)26/h6,8-11,13-16H,4-5,7,12,17-18H2,1-3H3.
What are the key properties of 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one?
1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one has a molecular weight of 420.00 g/mol, XLogP of 7.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one is sourced from PubChem (CID 51353977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).