ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate

C27H28O4 — CID 70151386

About ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate

ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate (PubChem CID 70151386) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate
• PubChem CID: 70151386
• Molecular Formula: C27H28O4
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.20
• IUPAC Name: ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate
• SMILES: CCOC(=O)/C=C1/CCC(C)(C)c2ccc(C#Cc3ccc(C(=O)OCC)cc3)cc21
• InChI: InChI=1S/C27H28O4/c1-5-30-25(28)18-22-15-16-27(3,4)24-14-11-20(17-23(22)24)8-7-19-9-12-21(13-10-19)26(29)31-6-2/h9-14,17-18H,5-6,15-16H2,1-4H3/b22-18-
• InChIKey: ZFXBPVWLUATGAP-PYCFMQQDSA-N
• XLogP: 5.28
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate?

The IUPAC name of ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate (CID 70151386) is ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate.

What is the SMILES notation for ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate?

The canonical SMILES for ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate is CCOC(=O)/C=C1/CCC(C)(C)c2ccc(C#Cc3ccc(C(=O)OCC)cc3)cc21.

What is the InChIKey of ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate?

The InChIKey is ZFXBPVWLUATGAP-PYCFMQQDSA-N. The full InChI is InChI=1S/C27H28O4/c1-5-30-25(28)18-22-15-16-27(3,4)24-14-11-20(17-23(22)24)8-7-19-9-12-21(13-10-19)26(29)31-6-2/h9-14,17-18H,5-6,15-16H2,1-4H3/b22-18-.

What are the key properties of ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate?

ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate has a molecular weight of 416.52 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate is sourced from PubChem (CID 70151386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).