[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C23H22F2O5 — CID 7198925

About [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 7198925) has the molecular formula C23H22F2O5 and a molecular weight of 416.42 g/mol. Its IUPAC name is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
• PubChem CID: 7198925
• Molecular Formula: C23H22F2O5
• Molecular Weight: 416.42 g/mol
• Exact Mass: 416.14
• IUPAC Name: [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)CCCC3)ccc1OC(F)F
• InChI: InChI=1S/C23H22F2O5/c1-28-21-12-15(6-10-20(21)30-23(24)25)7-11-22(27)29-14-19(26)18-9-8-16-4-2-3-5-17(16)13-18/h6-13,23H,2-5,14H2,1H3/b11-7+
• InChIKey: HNIDXVZZZTUJSO-YRNVUSSQSA-N
• XLogP: 4.61
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.42
LogP ≤ 5	4.61
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 [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?

The IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 7198925) is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?

The canonical SMILES for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)CCCC3)ccc1OC(F)F.

What is the InChIKey of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?

The InChIKey is HNIDXVZZZTUJSO-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H22F2O5/c1-28-21-12-15(6-10-20(21)30-23(24)25)7-11-22(27)29-14-19(26)18-9-8-16-4-2-3-5-17(16)13-18/h6-13,23H,2-5,14H2,1H3/b11-7+.

What are the key properties of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 416.42 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 7198925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).