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

C19H23BrClNO — CID 19769949

IUPAC(2E,4E)-5-[2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
SMILESCC(C)C(C)NC(=O)/C=C/C=C/C1CC1c1ccc(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)/b6-4+,7-5+
InChIKeyPROFMNJRMWHAJC-YDFGWWAZSA-N
MW396.76 g/mol
LogP5.48
Rot. Bonds6

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

(2E,4E)-5-[2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide (PubChem CID 19769949) has the molecular formula C19H23BrClNO and a molecular weight of 396.76 g/mol. Its IUPAC name is (2E,4E)-5-[2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-[2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
PubChem CID19769949
Molecular FormulaC19H23BrClNO
Molecular Weight396.76 g/mol
Exact Mass395.07
IUPAC Name(2E,4E)-5-[2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
SMILESCC(C)C(C)NC(=O)/C=C/C=C/C1CC1c1ccc(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)/b6-4+,7-5+
InChIKeyPROFMNJRMWHAJC-YDFGWWAZSA-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-[2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-[2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide (CID 19769949) is (2E,4E)-5-[2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-[2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-[2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide is CC(C)C(C)NC(=O)/C=C/C=C/C1CC1c1ccc(Br)c(Cl)c1.
What is the InChIKey of (2E,4E)-5-[2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The InChIKey is PROFMNJRMWHAJC-YDFGWWAZSA-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)/b6-4+,7-5+.
What are the key properties of (2E,4E)-5-[2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
(2E,4E)-5-[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 (2E,4E)-5-[2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide is sourced from PubChem (CID 19769949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).