(2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide

C19H23BrClNO — CID 142625199

IUPAC(2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide
SMILESCC(/C=C/[C@@H]1C[C@H]1c1ccc(Cl)c(Br)c1)=C\C(=O)NCC(C)C
InChIInChI=1S/C19H23BrClNO/c1-12(2)11-22-19(23)8-13(3)4-5-14-9-16(14)15-6-7-18(21)17(20)10-15/h4-8,10,12,14,16H,9,11H2,1-3H3,(H,22,23)/b5-4+,13-8+/t14-,16-/m1/s1
InChIKeyRMFDWXOLIXEVJN-XIFQLMCMSA-N
MW396.76 g/mol
LogP5.48
Rot. Bonds6

About (2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide

(2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide (PubChem CID 142625199) has the molecular formula C19H23BrClNO and a molecular weight of 396.76 g/mol. Its IUPAC name is (2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide
PubChem CID142625199
Molecular FormulaC19H23BrClNO
Molecular Weight396.76 g/mol
Exact Mass395.07
IUPAC Name(2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide
SMILESCC(/C=C/[C@@H]1C[C@H]1c1ccc(Cl)c(Br)c1)=C\C(=O)NCC(C)C
InChIInChI=1S/C19H23BrClNO/c1-12(2)11-22-19(23)8-13(3)4-5-14-9-16(14)15-6-7-18(21)17(20)10-15/h4-8,10,12,14,16H,9,11H2,1-3H3,(H,22,23)/b5-4+,13-8+/t14-,16-/m1/s1
InChIKeyRMFDWXOLIXEVJN-XIFQLMCMSA-N
XLogP5.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.76
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide (CID 142625199) is (2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide is CC(/C=C/[C@@H]1C[C@H]1c1ccc(Cl)c(Br)c1)=C\C(=O)NCC(C)C.
What is the InChIKey of (2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide?
The InChIKey is RMFDWXOLIXEVJN-XIFQLMCMSA-N. The full InChI is InChI=1S/C19H23BrClNO/c1-12(2)11-22-19(23)8-13(3)4-5-14-9-16(14)15-6-7-18(21)17(20)10-15/h4-8,10,12,14,16H,9,11H2,1-3H3,(H,22,23)/b5-4+,13-8+/t14-,16-/m1/s1.
What are the key properties of (2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide?
(2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide has a molecular weight of 396.76 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide is sourced from PubChem (CID 142625199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).