ethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate

C17H23BrO2 — CID 12017585

IUPACethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(Br)c2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C17H23BrO2/c1-6-20-15(19)11-9-12-14(13(18)10-11)17(4,5)8-7-16(12,2)3/h9-10H,6-8H2,1-5H3
InChIKeyJJTKYTOTGVRSRP-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.97
Rot. Bonds2

About ethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate

ethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate (PubChem CID 12017585) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is ethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
PubChem CID12017585
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Nameethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(Br)c2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C17H23BrO2/c1-6-20-15(19)11-9-12-14(13(18)10-11)17(4,5)8-7-16(12,2)3/h9-10H,6-8H2,1-5H3
InChIKeyJJTKYTOTGVRSRP-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
ethyl 3-bromo-5-iodo-4-methylbenzoate
CID 79884560
ethyl 3-bromo-4-fluoro-5-hydroxybenzoate
CID 131014971
ethyl 4-bromo-2-sulfanylidene-1,3-dihydroindole-6-carboxylate
CID 146234042
ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
ethyl 3-bromo-4-chloro-5-fluorobenzoate
CID 50997980
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 3-(1-methylcyclopropyl)benzoate
CID 163599215
ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate
CID 19920651
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoate
CID 10959476
ethyl 4-acetyl-3-bromobenzoate
CID 70257309

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate (CID 12017585) is ethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate is CCOC(=O)c1cc(Br)c2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of ethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate?
The InChIKey is JJTKYTOTGVRSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-6-20-15(19)11-9-12-14(13(18)10-11)17(4,5)8-7-16(12,2)3/h9-10H,6-8H2,1-5H3.
What are the key properties of ethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate?
ethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate has a molecular weight of 339.27 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 12017585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).