2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide

C31H28N2O3 — CID 3134868

About 2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide

2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 3134868) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
• PubChem CID: 3134868
• Molecular Formula: C31H28N2O3
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.21
• IUPAC Name: 2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
• SMILES: CCOc1cc(C=C(C#N)C(=O)Nc2c(C)cccc2C)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C31H28N2O3/c1-4-35-29-18-23(17-26(19-32)31(34)33-30-21(2)9-7-10-22(30)3)15-16-28(29)36-20-25-13-8-12-24-11-5-6-14-27(24)25/h5-18H,4,20H2,1-3H3,(H,33,34)
• InChIKey: YUMDRZNITHKNBS-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	6.98
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 2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide (CID 3134868) is 2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for 2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide?

The canonical SMILES for 2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2c(C)cccc2C)ccc1OCc1cccc2ccccc12.

What is the InChIKey of 2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide?

The InChIKey is YUMDRZNITHKNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-4-35-29-18-23(17-26(19-32)31(34)33-30-21(2)9-7-10-22(30)3)15-16-28(29)36-20-25-13-8-12-24-11-5-6-14-27(24)25/h5-18H,4,20H2,1-3H3,(H,33,34).

What are the key properties of 2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide?

2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 476.58 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 3134868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).