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

C₂₀H₂₂FNO₃ — CID 26699608

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

(E)-N-(2-fluoro-4-methylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 26699608) has the molecular formula C₂₀H₂₂FNO₃ and a molecular weight of 343.40 g/mol. Its IUPAC name is (E)-N-(2-fluoro-4-methylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-fluoro-4-methylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
• PubChem CID: 26699608
• Molecular Formula: C₂₀H₂₂FNO₃
• Molecular Weight: 343.40 g/mol
• Exact Mass: 343.16
• IUPAC Name: (E)-N-(2-fluoro-4-methylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2ccc(C)cc2F)ccc1OC(C)C
• InChI: InChI=1S/C20H22FNO3/c1-13(2)25-18-9-6-15(12-19(18)24-4)7-10-20(23)22-17-8-5-14(3)11-16(17)21/h5-13H,1-4H3,(H,22,23)/b10-7+
• InChIKey: CLXPFMQGTFWSQB-JXMROGBWSA-N
• XLogP: 4.58
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.40
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N-(2-fluoro-4-methylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (CID 26699608) is (E)-N-(2-fluoro-4-methylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-(2-fluoro-4-methylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(C)cc2F)ccc1OC(C)C.

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

The InChIKey is CLXPFMQGTFWSQB-JXMROGBWSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-13(2)25-18-9-6-15(12-19(18)24-4)7-10-20(23)22-17-8-5-14(3)11-16(17)21/h5-13H,1-4H3,(H,22,23)/b10-7+.

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

(E)-N-(2-fluoro-4-methylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 343.40 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-fluoro-4-methylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 26699608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 26699608 — identifiers, structure, computed properties (public domain)

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