methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate

C27H22N2O4 — CID 142672521

About methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate

methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate (PubChem CID 142672521) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
• PubChem CID: 142672521
• Molecular Formula: C27H22N2O4
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.16
• IUPAC Name: methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
• SMILES: COC(=O)c1ccc(C=C(COc2cccc3ccccc23)C(=O)Nc2cccnc2)cc1
• InChI: InChI=1S/C27H22N2O4/c1-32-27(31)21-13-11-19(12-14-21)16-22(26(30)29-23-8-5-15-28-17-23)18-33-25-10-4-7-20-6-2-3-9-24(20)25/h2-17H,18H2,1H3,(H,29,30)
• InChIKey: TWYIFBNLNXVTRT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate?

The IUPAC name of methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate (CID 142672521) is methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate.

What is the SMILES notation for methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate?

The canonical SMILES for methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate is COC(=O)c1ccc(C=C(COc2cccc3ccccc23)C(=O)Nc2cccnc2)cc1.

What is the InChIKey of methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate?

The InChIKey is TWYIFBNLNXVTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-32-27(31)21-13-11-19(12-14-21)16-22(26(30)29-23-8-5-15-28-17-23)18-33-25-10-4-7-20-6-2-3-9-24(20)25/h2-17H,18H2,1H3,(H,29,30).

What are the key properties of methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate?

methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate has a molecular weight of 438.48 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate is sourced from PubChem (CID 142672521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).