[(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

C21H25Cl2NO4 — CID 23555947

IUPAC[(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OC/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H25Cl2NO4/c1-4-21(2,3)18(25)19(26)24-11-5-8-17(24)20(27)28-12-6-7-14-9-10-15(22)16(23)13-14/h6-7,9-10,13,17H,4-5,8,11-12H2,1-3H3/b7-6+
InChIKeyBCUHNZVDUINERO-VOTSOKGWSA-N
MW426.34 g/mol
LogP4.55
Rot. Bonds7

About [(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

[(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (PubChem CID 23555947) has the molecular formula C21H25Cl2NO4 and a molecular weight of 426.34 g/mol. Its IUPAC name is [(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
PubChem CID23555947
Molecular FormulaC21H25Cl2NO4
Molecular Weight426.34 g/mol
Exact Mass425.12
IUPAC Name[(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OC/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H25Cl2NO4/c1-4-21(2,3)18(25)19(26)24-11-5-8-17(24)20(27)28-12-6-7-14-9-10-15(22)16(23)13-14/h6-7,9-10,13,17H,4-5,8,11-12H2,1-3H3/b7-6+
InChIKeyBCUHNZVDUINERO-VOTSOKGWSA-N
XLogP4.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of [(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (CID 23555947) is [(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OC/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The InChIKey is BCUHNZVDUINERO-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H25Cl2NO4/c1-4-21(2,3)18(25)19(26)24-11-5-8-17(24)20(27)28-12-6-7-14-9-10-15(22)16(23)13-14/h6-7,9-10,13,17H,4-5,8,11-12H2,1-3H3/b7-6+.
What are the key properties of [(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
[(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate has a molecular weight of 426.34 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(3,4-dichlorophenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 23555947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).