ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate

C32H42O9 — CID 100990281

IUPACditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Oc2ccc(C(=O)OC(C)(C)C)c(C(=O)OC(C)(C)C)c2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C32H42O9/c1-29(2,3)38-25(33)21-15-13-19(17-23(21)27(35)40-31(7,8)9)37-20-14-16-22(26(34)39-30(4,5)6)24(18-20)28(36)41-32(10,11)12/h13-18H,1-12H3
InChIKeyNPLGLDAXMXKSLJ-UHFFFAOYSA-N
MW570.68 g/mol
LogP7.30
Rot. Bonds6

About ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate

ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate (PubChem CID 100990281) has the molecular formula C32H42O9 and a molecular weight of 570.68 g/mol. Its IUPAC name is ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate
PubChem CID100990281
Molecular FormulaC32H42O9
Molecular Weight570.68 g/mol
Exact Mass570.28
IUPAC Nameditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Oc2ccc(C(=O)OC(C)(C)C)c(C(=O)OC(C)(C)C)c2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C32H42O9/c1-29(2,3)38-25(33)21-15-13-19(17-23(21)27(35)40-31(7,8)9)37-20-14-16-22(26(34)39-30(4,5)6)24(18-20)28(36)41-32(10,11)12/h13-18H,1-12H3
InChIKeyNPLGLDAXMXKSLJ-UHFFFAOYSA-N
XLogP7.30
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate
CID 138570997
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 53423671
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]ethanone
CID 142513728
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate
CID 67575120
tert-butyl 2-ethenyl-5-methoxybenzoate
CID 172649027
ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69124474
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225
tert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate
CID 118047572

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate (CID 100990281) is ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate is CC(C)(C)OC(=O)c1ccc(Oc2ccc(C(=O)OC(C)(C)C)c(C(=O)OC(C)(C)C)c2)cc1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate?
The InChIKey is NPLGLDAXMXKSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O9/c1-29(2,3)38-25(33)21-15-13-19(17-23(21)27(35)40-31(7,8)9)37-20-14-16-22(26(34)39-30(4,5)6)24(18-20)28(36)41-32(10,11)12/h13-18H,1-12H3.
What are the key properties of ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate?
ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate has a molecular weight of 570.68 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate is sourced from PubChem (CID 100990281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).