(E)-2-cyano-3-[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide

C28H20Cl2N2O3 — CID 126055079

About (E)-2-cyano-3-[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide

(E)-2-cyano-3-[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 126055079) has the molecular formula C28H20Cl2N2O3 and a molecular weight of 503.39 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 126055079
• Molecular Formula: C28H20Cl2N2O3
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.09
• IUPAC Name: (E)-2-cyano-3-[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)cc(Cl)c2OCc2cccc3ccccc23)cc1
• InChI: InChI=1S/C28H20Cl2N2O3/c1-34-24-11-9-23(10-12-24)32-28(33)21(16-31)13-20-14-22(29)15-26(30)27(20)35-17-19-7-4-6-18-5-2-3-8-25(18)19/h2-15H,17H2,1H3,(H,32,33)/b21-13+
• InChIKey: UFIJAGKVDAUECN-FYJGNVAPSA-N
• XLogP: 7.28
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	7.28
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)-2-cyano-3-[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide (CID 126055079) is (E)-2-cyano-3-[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)cc(Cl)c2OCc2cccc3ccccc23)cc1.

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

The InChIKey is UFIJAGKVDAUECN-FYJGNVAPSA-N. The full InChI is InChI=1S/C28H20Cl2N2O3/c1-34-24-11-9-23(10-12-24)32-28(33)21(16-31)13-20-14-22(29)15-26(30)27(20)35-17-19-7-4-6-18-5-2-3-8-25(18)19/h2-15H,17H2,1H3,(H,32,33)/b21-13+.

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

(E)-2-cyano-3-[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 503.39 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126055079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).