ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate

C28H33BrO4 — CID 23498913

IUPACethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/c2cc3c(cc2CBr)C(C)(C)C(OC(C)=O)CC3(C)C)cc1
InChIInChI=1S/C28H33BrO4/c1-7-32-26(31)20-11-8-19(9-12-20)10-13-21-14-23-24(15-22(21)17-29)28(5,6)25(33-18(2)30)16-27(23,3)4/h8-15,25H,7,16-17H2,1-6H3/b13-10+
InChIKeyYVYIFTAGHWXJQE-JLHYYAGUSA-N
MW513.47 g/mol
LogP6.82
Rot. Bonds6

About ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate

ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate (PubChem CID 23498913) has the molecular formula C28H33BrO4 and a molecular weight of 513.47 g/mol. Its IUPAC name is ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
PubChem CID23498913
Molecular FormulaC28H33BrO4
Molecular Weight513.47 g/mol
Exact Mass512.16
IUPAC Nameethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/c2cc3c(cc2CBr)C(C)(C)C(OC(C)=O)CC3(C)C)cc1
InChIInChI=1S/C28H33BrO4/c1-7-32-26(31)20-11-8-19(9-12-20)10-13-21-14-23-24(15-22(21)17-29)28(5,6)25(33-18(2)30)16-27(23,3)4/h8-15,25H,7,16-17H2,1-6H3/b13-10+
InChIKeyYVYIFTAGHWXJQE-JLHYYAGUSA-N
XLogP6.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate?
The IUPAC name of ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate (CID 23498913) is ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate is CCOC(=O)c1ccc(/C=C/c2cc3c(cc2CBr)C(C)(C)C(OC(C)=O)CC3(C)C)cc1.
What is the InChIKey of ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate?
The InChIKey is YVYIFTAGHWXJQE-JLHYYAGUSA-N. The full InChI is InChI=1S/C28H33BrO4/c1-7-32-26(31)20-11-8-19(9-12-20)10-13-21-14-23-24(15-22(21)17-29)28(5,6)25(33-18(2)30)16-27(23,3)4/h8-15,25H,7,16-17H2,1-6H3/b13-10+.
What are the key properties of ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate?
ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate has a molecular weight of 513.47 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate is sourced from PubChem (CID 23498913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).