(2E,4E)-5-[3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide

C21H27Cl2NO — CID 19769942

IUPAC(2E,4E)-5-[3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
SMILESCC(C)C(C)NC(=O)/C=C/C=C/C1C(c2ccc(Cl)c(Cl)c2)C1(C)C
InChIInChI=1S/C21H27Cl2NO/c1-13(2)14(3)24-19(25)9-7-6-8-16-20(21(16,4)5)15-10-11-17(22)18(23)12-15/h6-14,16,20H,1-5H3,(H,24,25)/b8-6+,9-7+
InChIKeyMGFWBUYZDKIGQV-CDJQDVQCSA-N
MW380.36 g/mol
LogP6.01
Rot. Bonds6

About (2E,4E)-5-[3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide

(2E,4E)-5-[3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide (PubChem CID 19769942) has the molecular formula C21H27Cl2NO and a molecular weight of 380.36 g/mol. Its IUPAC name is (2E,4E)-5-[3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-[3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
PubChem CID19769942
Molecular FormulaC21H27Cl2NO
Molecular Weight380.36 g/mol
Exact Mass379.15
IUPAC Name(2E,4E)-5-[3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
SMILESCC(C)C(C)NC(=O)/C=C/C=C/C1C(c2ccc(Cl)c(Cl)c2)C1(C)C
InChIInChI=1S/C21H27Cl2NO/c1-13(2)14(3)24-19(25)9-7-6-8-16-20(21(16,4)5)15-10-11-17(22)18(23)12-15/h6-14,16,20H,1-5H3,(H,24,25)/b8-6+,9-7+
InChIKeyMGFWBUYZDKIGQV-CDJQDVQCSA-N
XLogP6.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.36
LogP ≤ 56.01
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-[3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-[3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide (CID 19769942) is (2E,4E)-5-[3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-[3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-[3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide is CC(C)C(C)NC(=O)/C=C/C=C/C1C(c2ccc(Cl)c(Cl)c2)C1(C)C.
What is the InChIKey of (2E,4E)-5-[3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The InChIKey is MGFWBUYZDKIGQV-CDJQDVQCSA-N. The full InChI is InChI=1S/C21H27Cl2NO/c1-13(2)14(3)24-19(25)9-7-6-8-16-20(21(16,4)5)15-10-11-17(22)18(23)12-15/h6-14,16,20H,1-5H3,(H,24,25)/b8-6+,9-7+.
What are the key properties of (2E,4E)-5-[3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
(2E,4E)-5-[3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide has a molecular weight of 380.36 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide is sourced from PubChem (CID 19769942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).