benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate

C26H20O6 — CID 174808310

IUPACbenzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
SMILESO=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1.Oc1cccc(O)c1
InChIInChI=1S/C20H14O4.C6H6O2/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;7-5-2-1-3-6(8)4-5/h1-14H;1-4,7-8H
InChIKeyVFQNPFNKYMYSJA-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.22
Rot. Bonds4

About benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate

benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate (PubChem CID 174808310) has the molecular formula C26H20O6 and a molecular weight of 428.44 g/mol. Its IUPAC name is benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebenzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
PubChem CID174808310
Molecular FormulaC26H20O6
Molecular Weight428.44 g/mol
Exact Mass428.13
IUPAC Namebenzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
SMILESO=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1.Oc1cccc(O)c1
InChIInChI=1S/C20H14O4.C6H6O2/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;7-5-2-1-3-6(8)4-5/h1-14H;1-4,7-8H
InChIKeyVFQNPFNKYMYSJA-UHFFFAOYSA-N
XLogP5.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
(3-hydroxyphenyl) benzoate;phenyl 2-hydroxybenzoate
CID 66771976
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
formaldehyde;phenyl 2-hydroxybenzoate
CID 70193884
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
phenyl 2-acetylbenzoate
CID 102060857
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
phenyl 5-hydroxynaphthalene-1-carboxylate
CID 19766520
phenyl 3-fluoro-2-hydroxybenzoate
CID 13004451
phenyl 8-hydroxynaphthalene-1-carboxylate
CID 67908081
benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate
CID 161221289
bis(3-aminophenyl) benzene-1,2-dicarboxylate
CID 140718881

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate?
The IUPAC name of benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate (CID 174808310) is benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate.
What is the SMILES notation for benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate?
The canonical SMILES for benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate is O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate?
The InChIKey is VFQNPFNKYMYSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4.C6H6O2/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;7-5-2-1-3-6(8)4-5/h1-14H;1-4,7-8H.
What are the key properties of benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate?
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate has a molecular weight of 428.44 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 174808310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).