CID 174076604

C25H9BO11 — CID 174076604

IUPAC—
SMILES[B]C(=O)c1cc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)c1
InChIInChI=1S/C25H9BO11/c26-19(27)12-5-13(34-20(28)10-1-3-15-17(7-10)24(32)36-22(15)30)9-14(6-12)35-21(29)11-2-4-16-18(8-11)25(33)37-23(16)31/h1-9H
InChIKeyMMEXDYYLCLGGHC-UHFFFAOYSA-N
MW496.15 g/mol
LogP2.05
Rot. Bonds5

About CID 174076604

CID 174076604 (PubChem CID 174076604) has the molecular formula C25H9BO11 and a molecular weight of 496.15 g/mol.

Molecular Properties

Compound NameCID 174076604
PubChem CID174076604
Molecular FormulaC25H9BO11
Molecular Weight496.15 g/mol
Exact Mass496.02
IUPAC Name—
SMILES[B]C(=O)c1cc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)c1
InChIInChI=1S/C25H9BO11/c26-19(27)12-5-13(34-20(28)10-1-3-15-17(7-10)24(32)36-22(15)30)9-14(6-12)35-21(29)11-2-4-16-18(8-11)25(33)37-23(16)31/h1-9H
InChIKeyMMEXDYYLCLGGHC-UHFFFAOYSA-N
XLogP2.05
TPSA156.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.15
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
CID 91132241
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 89404579
[4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 140945683
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 166171269
[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
(1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate
CID 54004932
[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
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 144631712
[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 87175126
[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 163483270
[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5-trimethylphenyl]-2,3,6-trimethylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 58003181

Frequently Asked Questions

What is the IUPAC name of CID 174076604?
The IUPAC name of CID 174076604 (CID 174076604) is not available.
What is the SMILES notation for CID 174076604?
The canonical SMILES for CID 174076604 is [B]C(=O)c1cc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)c1.
What is the InChIKey of CID 174076604?
The InChIKey is MMEXDYYLCLGGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H9BO11/c26-19(27)12-5-13(34-20(28)10-1-3-15-17(7-10)24(32)36-22(15)30)9-14(6-12)35-21(29)11-2-4-16-18(8-11)25(33)37-23(16)31/h1-9H.
What are the key properties of CID 174076604?
CID 174076604 has a molecular weight of 496.15 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174076604 is sourced from PubChem (CID 174076604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).