(E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide

C24H27ClN2O4 — CID 6309597

About (E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide

(E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide (PubChem CID 6309597) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide
• PubChem CID: 6309597
• Molecular Formula: C24H27ClN2O4
• Molecular Weight: 442.94 g/mol
• Exact Mass: 442.17
• IUPAC Name: (E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide
• SMILES: CCOc1cc(/C=C(\C#N)C(N)=O)cc(Cl)c1OCCOc1ccc(C(C)CC)cc1
• InChI: InChI=1S/C24H27ClN2O4/c1-4-16(3)18-6-8-20(9-7-18)30-10-11-31-23-21(25)13-17(14-22(23)29-5-2)12-19(15-26)24(27)28/h6-9,12-14,16H,4-5,10-11H2,1-3H3,(H2,27,28)/b19-12+
• InChIKey: DNIOUJWCXWOGSG-XDHOZWIPSA-N
• XLogP: 5.10
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.94
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide?

The IUPAC name of (E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide (CID 6309597) is (E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide.

What is the SMILES notation for (E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide?

The canonical SMILES for (E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide is CCOc1cc(/C=C(\C#N)C(N)=O)cc(Cl)c1OCCOc1ccc(C(C)CC)cc1.

What is the InChIKey of (E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide?

The InChIKey is DNIOUJWCXWOGSG-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-4-16(3)18-6-8-20(9-7-18)30-10-11-31-23-21(25)13-17(14-22(23)29-5-2)12-19(15-26)24(27)28/h6-9,12-14,16H,4-5,10-11H2,1-3H3,(H2,27,28)/b19-12+.

What are the key properties of (E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide?

(E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide has a molecular weight of 442.94 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 6309597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).