(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide

C31H27BrN2O3 — CID 21234560

About (E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide

(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide (PubChem CID 21234560) has the molecular formula C31H27BrN2O3 and a molecular weight of 555.47 g/mol. Its IUPAC name is (E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
• PubChem CID: 21234560
• Molecular Formula: C31H27BrN2O3
• Molecular Weight: 555.47 g/mol
• Exact Mass: 554.12
• IUPAC Name: (E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(CC)cc2)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C31H27BrN2O3/c1-3-21-12-14-26(15-13-21)34-31(35)25(19-33)16-22-17-28(32)30(29(18-22)36-4-2)37-20-24-10-7-9-23-8-5-6-11-27(23)24/h5-18H,3-4,20H2,1-2H3,(H,34,35)/b25-16+
• InChIKey: PPTZDXAWTGSQEG-PCLIKHOPSA-N
• XLogP: 7.69
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.47
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide (CID 21234560) is (E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(CC)cc2)cc(Br)c1OCc1cccc2ccccc12.

What is the InChIKey of (E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?

The InChIKey is PPTZDXAWTGSQEG-PCLIKHOPSA-N. The full InChI is InChI=1S/C31H27BrN2O3/c1-3-21-12-14-26(15-13-21)34-31(35)25(19-33)16-22-17-28(32)30(29(18-22)36-4-2)37-20-24-10-7-9-23-8-5-6-11-27(23)24/h5-18H,3-4,20H2,1-2H3,(H,34,35)/b25-16+.

What are the key properties of (E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?

(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide has a molecular weight of 555.47 g/mol, XLogP of 7.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 21234560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).