methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate

C26H25ClO5 — CID 87898699

About methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 87898699) has the molecular formula C26H25ClO5 and a molecular weight of 452.93 g/mol. Its IUPAC name is methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
• PubChem CID: 87898699
• Molecular Formula: C26H25ClO5
• Molecular Weight: 452.93 g/mol
• Exact Mass: 452.14
• IUPAC Name: methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C(\COc2ccc(Cl)c3ccccc23)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C26H25ClO5/c1-26(2,3)32-25(29)19(15-17-9-11-18(12-10-17)24(28)30-4)16-31-23-14-13-22(27)20-7-5-6-8-21(20)23/h5-15H,16H2,1-4H3/b19-15+
• InChIKey: RDCGDOIOVFHCDU-XDJHFCHBSA-N
• XLogP: 6.08
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.93
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
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-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?

The IUPAC name of methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate (CID 87898699) is methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate.

What is the SMILES notation for methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?

The canonical SMILES for methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\COc2ccc(Cl)c3ccccc23)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?

The InChIKey is RDCGDOIOVFHCDU-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H25ClO5/c1-26(2,3)32-25(29)19(15-17-9-11-18(12-10-17)24(28)30-4)16-31-23-14-13-22(27)20-7-5-6-8-21(20)23/h5-15H,16H2,1-4H3/b19-15+.

What are the key properties of methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?

methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 452.93 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 87898699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).