tert-butyl 2-[4-[[7-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenoxy]acetate

C54H62O6 — CID 89349016

IUPACtert-butyl 2-[4-[[7-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenoxy]acetate
SMILESCc1cc(C(c2ccc3ccc(C(c4cc(C)c(O)c(C)c4C)c4cc(C)c(OCC(=O)OC(C)(C)C)c(C)c4C)cc3c2)c2cc(C)c(O)c(C)c2C)c(C)c(C)c1O
InChIInChI=1S/C54H62O6/c1-27-20-43(31(5)35(9)50(27)56)48(44-21-28(2)51(57)36(10)32(44)6)40-18-16-39-17-19-41(25-42(39)24-40)49(45-22-29(3)52(58)37(11)33(45)7)46-23-30(4)53(38(12)34(46)8)59-26-47(55)60-54(13,14)15/h16-25,48-49,56-58H,26H2,1-15H3
InChIKeyKJKQAIMTOWHMLI-UHFFFAOYSA-N
MW807.08 g/mol
LogP12.74
Rot. Bonds9

About tert-butyl 2-[4-[[7-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenoxy]acetate

tert-butyl 2-[4-[[7-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenoxy]acetate (PubChem CID 89349016) has the molecular formula C54H62O6 and a molecular weight of 807.08 g/mol. Its IUPAC name is tert-butyl 2-[4-[[7-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[7-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenoxy]acetate
PubChem CID89349016
Molecular FormulaC54H62O6
Molecular Weight807.08 g/mol
Exact Mass806.45
IUPAC Nametert-butyl 2-[4-[[7-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenoxy]acetate
SMILESCc1cc(C(c2ccc3ccc(C(c4cc(C)c(O)c(C)c4C)c4cc(C)c(OCC(=O)OC(C)(C)C)c(C)c4C)cc3c2)c2cc(C)c(O)c(C)c2C)c(C)c(C)c1O
InChIInChI=1S/C54H62O6/c1-27-20-43(31(5)35(9)50(27)56)48(44-21-28(2)51(57)36(10)32(44)6)40-18-16-39-17-19-41(25-42(39)24-40)49(45-22-29(3)52(58)37(11)33(45)7)46-23-30(4)53(38(12)34(46)8)59-26-47(55)60-54(13,14)15/h16-25,48-49,56-58H,26H2,1-15H3
InChIKeyKJKQAIMTOWHMLI-UHFFFAOYSA-N
XLogP12.74
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.08
LogP ≤ 512.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium
CID 158548261
2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid
CID 87529299
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate
CID 156544923
tert-butyl 2-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate
CID 10011342
tert-butyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 67072235
tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 140796177
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 86750899
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol
CID 157294569
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[7-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[7-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenoxy]acetate (CID 89349016) is tert-butyl 2-[4-[[7-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[7-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[7-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenoxy]acetate is Cc1cc(C(c2ccc3ccc(C(c4cc(C)c(O)c(C)c4C)c4cc(C)c(OCC(=O)OC(C)(C)C)c(C)c4C)cc3c2)c2cc(C)c(O)c(C)c2C)c(C)c(C)c1O.
What is the InChIKey of tert-butyl 2-[4-[[7-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenoxy]acetate?
The InChIKey is KJKQAIMTOWHMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62O6/c1-27-20-43(31(5)35(9)50(27)56)48(44-21-28(2)51(57)36(10)32(44)6)40-18-16-39-17-19-41(25-42(39)24-40)49(45-22-29(3)52(58)37(11)33(45)7)46-23-30(4)53(38(12)34(46)8)59-26-47(55)60-54(13,14)15/h16-25,48-49,56-58H,26H2,1-15H3.
What are the key properties of tert-butyl 2-[4-[[7-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenoxy]acetate?
tert-butyl 2-[4-[[7-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenoxy]acetate has a molecular weight of 807.08 g/mol, XLogP of 12.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[7-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenoxy]acetate is sourced from PubChem (CID 89349016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).