[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene

C24H23Cl2NO2 — CID 142077908

IUPAC[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene
SMILESC=C.CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(OC(=O)Cl)n2C1
InChIInChI=1S/C22H19Cl2NO2.C2H4/c1-22(2)12-17-18(14-6-4-3-5-7-14)19(15-8-10-16(23)11-9-15)20(25(17)13-22)27-21(24)26;1-2/h3-11H,12-13H2,1-2H3;1-2H2
InChIKeyDYEJWQVVGGHJFP-UHFFFAOYSA-N
MW428.36 g/mol
LogP7.60
Rot. Bonds3

About [2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene

[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene (PubChem CID 142077908) has the molecular formula C24H23Cl2NO2 and a molecular weight of 428.36 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene
PubChem CID142077908
Molecular FormulaC24H23Cl2NO2
Molecular Weight428.36 g/mol
Exact Mass427.11
IUPAC Name[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene
SMILESC=C.CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(OC(=O)Cl)n2C1
InChIInChI=1S/C22H19Cl2NO2.C2H4/c1-22(2)12-17-18(14-6-4-3-5-7-14)19(15-8-10-16(23)11-9-15)20(25(17)13-22)27-21(24)26;1-2/h3-11H,12-13H2,1-2H3;1-2H2
InChIKeyDYEJWQVVGGHJFP-UHFFFAOYSA-N
XLogP7.60
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid
CID 71166695
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-hydroxyacetic acid
CID 22500666
[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] propanoate
CID 51351542
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium
CID 67016397
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium
CID 46189831
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid
CID 155011819
methyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate
CID 59487806
2-[2-(4-methoxyphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
CID 10362121
ethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate
CID 22500685
2-[2-(4-tert-butylphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
CID 10341007
ethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate
CID 10024393
5-ethyl-2,2-dimethyl-6-(4-methylphenyl)-7-phenyl-1,3-dihydropyrrolizine
CID 143398632

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene?
The IUPAC name of [2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene (CID 142077908) is [2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene.
What is the SMILES notation for [2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene?
The canonical SMILES for [2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene is C=C.CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(OC(=O)Cl)n2C1.
What is the InChIKey of [2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene?
The InChIKey is DYEJWQVVGGHJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO2.C2H4/c1-22(2)12-17-18(14-6-4-3-5-7-14)19(15-8-10-16(23)11-9-15)20(25(17)13-22)27-21(24)26;1-2/h3-11H,12-13H2,1-2H3;1-2H2.
What are the key properties of [2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene?
[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene has a molecular weight of 428.36 g/mol, XLogP of 7.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene is sourced from PubChem (CID 142077908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).