(6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one

C88H110Br2O11 — CID 160858420

IUPAC(6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one
SMILESCC(=O)OC1CC(C)(C)c2cc(Br)c(C)cc2C1(C)C.CCOC(=O)c1ccc(/C=C/c2cc3c(cc2C)C(C)(C)C(OC(C)=O)CC3(C)C)cc1.CCOC(=O)c1ccc(/C=C/c2cc3c(cc2CBr)C(C)(C)C(OC(C)=O)CC3(C)C)cc1.Cc1ccc2c(c1)C(C)(C)C(=O)CC2(C)C
InChIInChI=1S/C28H33BrO4.C28H34O4.C17H23BrO2.C15H20O/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;1-8-31-26(30)21-12-9-20(10-13-21)11-14-22-16-23-24(15-18(22)2)28(6,7)25(32-19(3)29)17-27(23,4)5;1-10-7-13-12(8-14(10)18)16(3,4)9-15(17(13,5)6)20-11(2)19;1-10-6-7-11-12(8-10)15(4,5)13(16)9-14(11,2)3/h8-15,25H,7,16-17H2,1-6H3;9-16,25H,8,17H2,1-7H3;7-8,15H,9H2,1-6H3;6-8H,9H2,1-5H3/b13-10+;14-11+;;
InChIKeySKEAZCDUKBBDRM-LTQFXOOWSA-N
MW1503.64 g/mol
LogP21.22
Rot. Bonds12

About (6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one

(6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one (PubChem CID 160858420) has the molecular formula C88H110Br2O11 and a molecular weight of 1503.64 g/mol. Its IUPAC name is (6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one.

Molecular Properties

Compound Name(6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one
PubChem CID160858420
Molecular FormulaC88H110Br2O11
Molecular Weight1503.64 g/mol
Exact Mass1500.64
IUPAC Name(6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one
SMILESCC(=O)OC1CC(C)(C)c2cc(Br)c(C)cc2C1(C)C.CCOC(=O)c1ccc(/C=C/c2cc3c(cc2C)C(C)(C)C(OC(C)=O)CC3(C)C)cc1.CCOC(=O)c1ccc(/C=C/c2cc3c(cc2CBr)C(C)(C)C(OC(C)=O)CC3(C)C)cc1.Cc1ccc2c(c1)C(C)(C)C(=O)CC2(C)C
InChIInChI=1S/C28H33BrO4.C28H34O4.C17H23BrO2.C15H20O/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;1-8-31-26(30)21-12-9-20(10-13-21)11-14-22-16-23-24(15-18(22)2)28(6,7)25(32-19(3)29)17-27(23,4)5;1-10-7-13-12(8-14(10)18)16(3,4)9-15(17(13,5)6)20-11(2)19;1-10-6-7-11-12(8-10)15(4,5)13(16)9-14(11,2)3/h8-15,25H,7,16-17H2,1-6H3;9-16,25H,8,17H2,1-7H3;7-8,15H,9H2,1-6H3;6-8H,9H2,1-5H3/b13-10+;14-11+;;
InChIKeySKEAZCDUKBBDRM-LTQFXOOWSA-N
XLogP21.22
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001503.64
LogP ≤ 521.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one with MolForge

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Related Compounds

ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
CID 23498913
ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
CID 23518599
ethyl 4-[(E)-2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
CID 23518603
methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
CID 74058441
4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid
CID 23498955
methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
CID 74058453
tris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate
CID 159642134
ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
CID 69136065
2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 69040550
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene
CID 22908098
ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate
CID 54257451

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one?
The IUPAC name of (6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one (CID 160858420) is (6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one.
What is the SMILES notation for (6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one?
The canonical SMILES for (6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one is CC(=O)OC1CC(C)(C)c2cc(Br)c(C)cc2C1(C)C.CCOC(=O)c1ccc(/C=C/c2cc3c(cc2C)C(C)(C)C(OC(C)=O)CC3(C)C)cc1.CCOC(=O)c1ccc(/C=C/c2cc3c(cc2CBr)C(C)(C)C(OC(C)=O)CC3(C)C)cc1.Cc1ccc2c(c1)C(C)(C)C(=O)CC2(C)C.
What is the InChIKey of (6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one?
The InChIKey is SKEAZCDUKBBDRM-LTQFXOOWSA-N. The full InChI is InChI=1S/C28H33BrO4.C28H34O4.C17H23BrO2.C15H20O/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;1-8-31-26(30)21-12-9-20(10-13-21)11-14-22-16-23-24(15-18(22)2)28(6,7)25(32-19(3)29)17-27(23,4)5;1-10-7-13-12(8-14(10)18)16(3,4)9-15(17(13,5)6)20-11(2)19;1-10-6-7-11-12(8-10)15(4,5)13(16)9-14(11,2)3/h8-15,25H,7,16-17H2,1-6H3;9-16,25H,8,17H2,1-7H3;7-8,15H,9H2,1-6H3;6-8H,9H2,1-5H3/b13-10+;14-11+;;.
What are the key properties of (6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one?
(6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one has a molecular weight of 1503.64 g/mol, XLogP of 21.22, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;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-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one is sourced from PubChem (CID 160858420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).