dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate

C28H32O10 — CID 73054651

IUPACdimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H32O10/c1-27(2,3)37-25(31)35-19-13-9-17(10-14-19)21(23(29)33-7)22(24(30)34-8)18-11-15-20(16-12-18)36-26(32)38-28(4,5)6/h9-16H,1-8H3/b22-21+
InChIKeyXWPLGRZFHHREJB-QURGRASLSA-N
MW528.55 g/mol
LogP5.57
Rot. Bonds6

About dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate

dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate (PubChem CID 73054651) has the molecular formula C28H32O10 and a molecular weight of 528.55 g/mol. Its IUPAC name is dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate
PubChem CID73054651
Molecular FormulaC28H32O10
Molecular Weight528.55 g/mol
Exact Mass528.20
IUPAC Namedimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H32O10/c1-27(2,3)37-25(31)35-19-13-9-17(10-14-19)21(23(29)33-7)22(24(30)34-8)18-11-15-20(16-12-18)36-26(32)38-28(4,5)6/h9-16H,1-8H3/b22-21+
InChIKeyXWPLGRZFHHREJB-QURGRASLSA-N
XLogP5.57
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate with MolForge

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Related Compounds

tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
[4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 21360353
tert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate
CID 118151584
[4-(4-anilinoanilino)phenyl] tert-butyl carbonate
CID 19763252
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
methyl 4-methoxycarbonyloxybenzoate
CID 584598
tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate
CID 67421785
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate (CID 73054651) is dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate is COC(=O)/C(=C(/C(=O)OC)c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate?
The InChIKey is XWPLGRZFHHREJB-QURGRASLSA-N. The full InChI is InChI=1S/C28H32O10/c1-27(2,3)37-25(31)35-19-13-9-17(10-14-19)21(23(29)33-7)22(24(30)34-8)18-11-15-20(16-12-18)36-26(32)38-28(4,5)6/h9-16H,1-8H3/b22-21+.
What are the key properties of dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate?
dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate has a molecular weight of 528.55 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate is sourced from PubChem (CID 73054651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).