[(3Z,6E)-6-chloroocta-3,6-dien-2-yl] 2-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-1-carboxylate

C22H28Cl2N2O3 — CID 143615187

IUPAC[(3Z,6E)-6-chloroocta-3,6-dien-2-yl] 2-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESC/C=C(/Cl)C/C=C\C(C)OC(=O)N1CCCC1C(=O)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H28Cl2N2O3/c1-4-18(23)8-5-7-16(2)29-22(28)26-14-6-9-20(26)21(27)25(3)15-17-10-12-19(24)13-11-17/h4-5,7,10-13,16,20H,6,8-9,14-15H2,1-3H3/b7-5-,18-4+
InChIKeyUHUJYAREHXTHKW-IEEHNQBISA-N
MW439.38 g/mol
LogP5.38
Rot. Bonds7

About [(3Z,6E)-6-chloroocta-3,6-dien-2-yl] 2-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-1-carboxylate

[(3Z,6E)-6-chloroocta-3,6-dien-2-yl] 2-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 143615187) has the molecular formula C22H28Cl2N2O3 and a molecular weight of 439.38 g/mol. Its IUPAC name is [(3Z,6E)-6-chloroocta-3,6-dien-2-yl] 2-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(3Z,6E)-6-chloroocta-3,6-dien-2-yl] 2-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID143615187
Molecular FormulaC22H28Cl2N2O3
Molecular Weight439.38 g/mol
Exact Mass438.15
IUPAC Name[(3Z,6E)-6-chloroocta-3,6-dien-2-yl] 2-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESC/C=C(/Cl)C/C=C\C(C)OC(=O)N1CCCC1C(=O)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H28Cl2N2O3/c1-4-18(23)8-5-7-16(2)29-22(28)26-14-6-9-20(26)21(27)25(3)15-17-10-12-19(24)13-11-17/h4-5,7,10-13,16,20H,6,8-9,14-15H2,1-3H3/b7-5-,18-4+
InChIKeyUHUJYAREHXTHKW-IEEHNQBISA-N
XLogP5.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922929
(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidine-1,2-dicarboxamide
CID 143615138
1-N-(4-chloro-2,6-dimethylphenyl)-2-N-[(4-chlorophenyl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 71131532
(2R)-1-N-(6-chloro-2-methyl-3-pyridinyl)-2-N-[(4-chlorophenyl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 89303525
(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[(1R)-1-(5-methylfuran-2-yl)propyl]pyrrolidine-1,2-dicarboxamide;methanol
CID 143615109
tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 97174826
(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[(3-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 143615289
tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173138
2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 143615170
(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrrolidine-1,2-dicarboxamide
CID 71131547
1-N-[(1-acetyl-3,4-dihydro-2H-quinolin-2-yl)methyl]-2-N-[(4-chlorophenyl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 143615196
(2R)-1-N-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-2-N-[(4-chlorophenyl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 71134588

Frequently Asked Questions

What is the IUPAC name of [(3Z,6E)-6-chloroocta-3,6-dien-2-yl] 2-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of [(3Z,6E)-6-chloroocta-3,6-dien-2-yl] 2-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-1-carboxylate (CID 143615187) is [(3Z,6E)-6-chloroocta-3,6-dien-2-yl] 2-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for [(3Z,6E)-6-chloroocta-3,6-dien-2-yl] 2-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for [(3Z,6E)-6-chloroocta-3,6-dien-2-yl] 2-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-1-carboxylate is C/C=C(/Cl)C/C=C\C(C)OC(=O)N1CCCC1C(=O)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of [(3Z,6E)-6-chloroocta-3,6-dien-2-yl] 2-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is UHUJYAREHXTHKW-IEEHNQBISA-N. The full InChI is InChI=1S/C22H28Cl2N2O3/c1-4-18(23)8-5-7-16(2)29-22(28)26-14-6-9-20(26)21(27)25(3)15-17-10-12-19(24)13-11-17/h4-5,7,10-13,16,20H,6,8-9,14-15H2,1-3H3/b7-5-,18-4+.
What are the key properties of [(3Z,6E)-6-chloroocta-3,6-dien-2-yl] 2-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-1-carboxylate?
[(3Z,6E)-6-chloroocta-3,6-dien-2-yl] 2-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 439.38 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,6E)-6-chloroocta-3,6-dien-2-yl] 2-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143615187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).