(2E,4E)-5-[2-(4-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide

C20H26ClNO — CID 19769971

IUPAC(2E,4E)-5-[2-(4-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
SMILESCC(C)C(C)NC(=O)/C=C/C=C/C1(C)CC1c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClNO/c1-14(2)15(3)22-19(23)7-5-6-12-20(4)13-18(20)16-8-10-17(21)11-9-16/h5-12,14-15,18H,13H2,1-4H3,(H,22,23)/b7-5+,12-6+
InChIKeyKFVUTSCHKFXURZ-YTEPGLGFSA-N
MW331.89 g/mol
LogP5.11
Rot. Bonds6

About (2E,4E)-5-[2-(4-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide

(2E,4E)-5-[2-(4-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide (PubChem CID 19769971) has the molecular formula C20H26ClNO and a molecular weight of 331.89 g/mol. Its IUPAC name is (2E,4E)-5-[2-(4-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-[2-(4-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
PubChem CID19769971
Molecular FormulaC20H26ClNO
Molecular Weight331.89 g/mol
Exact Mass331.17
IUPAC Name(2E,4E)-5-[2-(4-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
SMILESCC(C)C(C)NC(=O)/C=C/C=C/C1(C)CC1c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClNO/c1-14(2)15(3)22-19(23)7-5-6-12-20(4)13-18(20)16-8-10-17(21)11-9-16/h5-12,14-15,18H,13H2,1-4H3,(H,22,23)/b7-5+,12-6+
InChIKeyKFVUTSCHKFXURZ-YTEPGLGFSA-N
XLogP5.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.89
LogP ≤ 55.11
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-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-[2-(4-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide (CID 19769971) is (2E,4E)-5-[2-(4-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-[2-(4-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-[2-(4-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide is CC(C)C(C)NC(=O)/C=C/C=C/C1(C)CC1c1ccc(Cl)cc1.
What is the InChIKey of (2E,4E)-5-[2-(4-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The InChIKey is KFVUTSCHKFXURZ-YTEPGLGFSA-N. The full InChI is InChI=1S/C20H26ClNO/c1-14(2)15(3)22-19(23)7-5-6-12-20(4)13-18(20)16-8-10-17(21)11-9-16/h5-12,14-15,18H,13H2,1-4H3,(H,22,23)/b7-5+,12-6+.
What are the key properties of (2E,4E)-5-[2-(4-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
(2E,4E)-5-[2-(4-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide has a molecular weight of 331.89 g/mol, XLogP of 5.11, 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-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide is sourced from PubChem (CID 19769971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).