5-[(1S,2R)-2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide

C19H23BrClNO — CID 54204500

IUPAC5-[(1S,2R)-2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
SMILESCC(C)C(C)NC(=O)C=CC=C[C@@H]1C[C@H]1c1ccc(Br)c(Cl)c1
InChIInChI=1S/C19H23BrClNO/c1-12(2)13(3)22-19(23)7-5-4-6-14-10-16(14)15-8-9-17(20)18(21)11-15/h4-9,11-14,16H,10H2,1-3H3,(H,22,23)/t13?,14-,16-/m1/s1
InChIKeyPROFMNJRMWHAJC-IGLHTZBQSA-N
MW396.76 g/mol
LogP5.48
Rot. Bonds6

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

5-[(1S,2R)-2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide (PubChem CID 54204500) has the molecular formula C19H23BrClNO and a molecular weight of 396.76 g/mol. Its IUPAC name is 5-[(1S,2R)-2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name5-[(1S,2R)-2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
PubChem CID54204500
Molecular FormulaC19H23BrClNO
Molecular Weight396.76 g/mol
Exact Mass395.07
IUPAC Name5-[(1S,2R)-2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
SMILESCC(C)C(C)NC(=O)C=CC=C[C@@H]1C[C@H]1c1ccc(Br)c(Cl)c1
InChIInChI=1S/C19H23BrClNO/c1-12(2)13(3)22-19(23)7-5-4-6-14-10-16(14)15-8-9-17(20)18(21)11-15/h4-9,11-14,16H,10H2,1-3H3,(H,22,23)/t13?,14-,16-/m1/s1
InChIKeyPROFMNJRMWHAJC-IGLHTZBQSA-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 5-[(1S,2R)-2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The IUPAC name of 5-[(1S,2R)-2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide (CID 54204500) is 5-[(1S,2R)-2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide.
What is the SMILES notation for 5-[(1S,2R)-2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The canonical SMILES for 5-[(1S,2R)-2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide is CC(C)C(C)NC(=O)C=CC=C[C@@H]1C[C@H]1c1ccc(Br)c(Cl)c1.
What is the InChIKey of 5-[(1S,2R)-2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The InChIKey is PROFMNJRMWHAJC-IGLHTZBQSA-N. The full InChI is InChI=1S/C19H23BrClNO/c1-12(2)13(3)22-19(23)7-5-4-6-14-10-16(14)15-8-9-17(20)18(21)11-15/h4-9,11-14,16H,10H2,1-3H3,(H,22,23)/t13?,14-,16-/m1/s1.
What are the key properties of 5-[(1S,2R)-2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
5-[(1S,2R)-2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)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 5-[(1S,2R)-2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide is sourced from PubChem (CID 54204500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).