[4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

C35H18O11 — CID 102479836

IUPAC[4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(/C=C/c1ccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1)/C=C/c1ccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1
InChIInChI=1S/C35H18O11/c36-23(9-1-19-3-11-24(12-4-19)43-30(37)21-7-15-26-28(17-21)34(41)45-32(26)39)10-2-20-5-13-25(14-6-20)44-31(38)22-8-16-27-29(18-22)35(42)46-33(27)40/h1-18H/b9-1+,10-2+
InChIKeyCMCOSTVAOVZFMV-UVEKSMONSA-N
MW614.52 g/mol
LogP5.04
Rot. Bonds8

About [4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

[4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 102479836) has the molecular formula C35H18O11 and a molecular weight of 614.52 g/mol. Its IUPAC name is [4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID102479836
Molecular FormulaC35H18O11
Molecular Weight614.52 g/mol
Exact Mass614.08
IUPAC Name[4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(/C=C/c1ccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1)/C=C/c1ccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1
InChIInChI=1S/C35H18O11/c36-23(9-1-19-3-11-24(12-4-19)43-30(37)21-7-15-26-28(17-21)34(41)45-32(26)39)10-2-20-5-13-25(14-6-20)44-31(38)22-8-16-27-29(18-22)35(42)46-33(27)40/h1-18H/b9-1+,10-2+
InChIKeyCMCOSTVAOVZFMV-UVEKSMONSA-N
XLogP5.04
TPSA156.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate with MolForge

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Related Compounds

[4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 140945683
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 89404579
ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
CID 91132241
CID 174076604
CID 174076604
(1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate
CID 54004932
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 166171269
[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 162505278
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate
CID 169479515
[4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
CID 142022090
1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate
CID 87610326
[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 163483270

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of [4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (CID 102479836) is [4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is O=C(/C=C/c1ccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1)/C=C/c1ccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1.
What is the InChIKey of [4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is CMCOSTVAOVZFMV-UVEKSMONSA-N. The full InChI is InChI=1S/C35H18O11/c36-23(9-1-19-3-11-24(12-4-19)43-30(37)21-7-15-26-28(17-21)34(41)45-32(26)39)10-2-20-5-13-25(14-6-20)44-31(38)22-8-16-27-29(18-22)35(42)46-33(27)40/h1-18H/b9-1+,10-2+.
What are the key properties of [4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
[4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 614.52 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 102479836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).