[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

C24H6F4O10 — CID 166171269

IUPAC[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(Oc1c(F)c(F)c(OC(=O)c2ccc3c(c2)C(=O)OC3=O)c(F)c1F)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C24H6F4O10/c25-13-15(27)18(36-20(30)8-2-4-10-12(6-8)24(34)38-22(10)32)16(28)14(26)17(13)35-19(29)7-1-3-9-11(5-7)23(33)37-21(9)31/h1-6H
InChIKeyPKMSKLVZVIKTAE-UHFFFAOYSA-N
MW530.29 g/mol
LogP3.30
Rot. Bonds4

About [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 166171269) has the molecular formula C24H6F4O10 and a molecular weight of 530.29 g/mol. Its IUPAC name is [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID166171269
Molecular FormulaC24H6F4O10
Molecular Weight530.29 g/mol
Exact Mass529.99
IUPAC Name[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(Oc1c(F)c(F)c(OC(=O)c2ccc3c(c2)C(=O)OC3=O)c(F)c1F)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C24H6F4O10/c25-13-15(27)18(36-20(30)8-2-4-10-12(6-8)24(34)38-22(10)32)16(28)14(26)17(13)35-19(29)7-1-3-9-11(5-7)23(33)37-21(9)31/h1-6H
InChIKeyPKMSKLVZVIKTAE-UHFFFAOYSA-N
XLogP3.30
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (CID 166171269) is [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is O=C(Oc1c(F)c(F)c(OC(=O)c2ccc3c(c2)C(=O)OC3=O)c(F)c1F)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is PKMSKLVZVIKTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H6F4O10/c25-13-15(27)18(36-20(30)8-2-4-10-12(6-8)24(34)38-22(10)32)16(28)14(26)17(13)35-19(29)7-1-3-9-11(5-7)23(33)37-21(9)31/h1-6H.
What are the key properties of [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 530.29 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 166171269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).