(E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

C₂₀H₂₁NO₄ — CID 89064888

About (E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

(E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 89064888) has the molecular formula C₂₀H₂₁NO₄ and a molecular weight of 339.39 g/mol. Its IUPAC name is (E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
• PubChem CID: 89064888
• Molecular Formula: C₂₀H₂₁NO₄
• Molecular Weight: 339.39 g/mol
• Exact Mass: 339.15
• IUPAC Name: (E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2ccccc2C=O)ccc1OC(C)C
• InChI: InChI=1S/C20H21NO4/c1-14(2)25-18-10-8-15(12-19(18)24-3)9-11-20(23)21-17-7-5-4-6-16(17)13-22/h4-14H,1-3H3,(H,21,23)/b11-9+
• InChIKey: ZWRWVVLEFFAZFU-PKNBQFBNSA-N
• XLogP: 3.95
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.39
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (CID 89064888) is (E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccccc2C=O)ccc1OC(C)C.

What is the InChIKey of (E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?

The InChIKey is ZWRWVVLEFFAZFU-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14(2)25-18-10-8-15(12-19(18)24-3)9-11-20(23)21-17-7-5-4-6-16(17)13-22/h4-14H,1-3H3,(H,21,23)/b11-9+.

What are the key properties of (E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?

(E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 339.39 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 89064888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 89064888 — identifiers, structure, computed properties (public domain)

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