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

C23H21Cl2NO — CID 51353978

IUPAC2-chloro-1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)CCl)n2C1
InChIInChI=1S/C23H21Cl2NO/c1-23(2)12-18-20(15-6-4-3-5-7-15)21(16-8-10-17(25)11-9-16)22(19(27)13-24)26(18)14-23/h3-11H,12-14H2,1-2H3
InChIKeyVTCFHPGALJKULJ-UHFFFAOYSA-N
MW398.33 g/mol
LogP6.48
Rot. Bonds4

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

2-chloro-1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone (PubChem CID 51353978) has the molecular formula C23H21Cl2NO and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-chloro-1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone
PubChem CID51353978
Molecular FormulaC23H21Cl2NO
Molecular Weight398.33 g/mol
Exact Mass397.10
IUPAC Name2-chloro-1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)CCl)n2C1
InChIInChI=1S/C23H21Cl2NO/c1-23(2)12-18-20(15-6-4-3-5-7-15)21(16-8-10-17(25)11-9-16)22(19(27)13-24)26(18)14-23/h3-11H,12-14H2,1-2H3
InChIKeyVTCFHPGALJKULJ-UHFFFAOYSA-N
XLogP6.48
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.33
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone (CID 51353978) is 2-chloro-1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone is CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)CCl)n2C1.
What is the InChIKey of 2-chloro-1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone?
The InChIKey is VTCFHPGALJKULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO/c1-23(2)12-18-20(15-6-4-3-5-7-15)21(16-8-10-17(25)11-9-16)22(19(27)13-24)26(18)14-23/h3-11H,12-14H2,1-2H3.
What are the key properties of 2-chloro-1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone?
2-chloro-1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone has a molecular weight of 398.33 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone is sourced from PubChem (CID 51353978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).