benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate

C40H34O14 — CID 161221289

IUPACbenzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate
SMILESO=C(O)c1ccccc1O.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O.O=C(Oc1ccccc1)c1ccccc1O.Oc1ccc(O)cc1
InChIInChI=1S/C13H10O3.3C7H6O3.C6H6O2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10;3*8-6-4-2-1-3-5(6)7(9)10;7-5-1-2-6(8)4-3-5/h1-9,14H;3*1-4,8H,(H,9,10);1-4,7-8H
InChIKeyUXNVJRPXFFFVPT-UHFFFAOYSA-N
MW738.70 g/mol
LogP6.98
Rot. Bonds5

About benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate

benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate (PubChem CID 161221289) has the molecular formula C40H34O14 and a molecular weight of 738.70 g/mol. Its IUPAC name is benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate.

Molecular Properties

Compound Namebenzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate
PubChem CID161221289
Molecular FormulaC40H34O14
Molecular Weight738.70 g/mol
Exact Mass738.19
IUPAC Namebenzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate
SMILESO=C(O)c1ccccc1O.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O.O=C(Oc1ccccc1)c1ccccc1O.Oc1ccc(O)cc1
InChIInChI=1S/C13H10O3.3C7H6O3.C6H6O2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10;3*8-6-4-2-1-3-5(6)7(9)10;7-5-1-2-6(8)4-3-5/h1-9,14H;3*1-4,8H,(H,9,10);1-4,7-8H
InChIKeyUXNVJRPXFFFVPT-UHFFFAOYSA-N
XLogP6.98
TPSA259.58 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500738.70
LogP ≤ 56.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxybenzoic acid;phenyl 2-hydroxybenzoate;phenylmercury
CID 174770539
formaldehyde;phenyl 2-hydroxybenzoate
CID 70193884
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
(4-phenylphenyl) 2-hydroxybenzoate
CID 19871808
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-hydroxybenzoate
CID 54208254
(3-hydroxyphenyl) benzoate;phenyl 2-hydroxybenzoate
CID 66771976
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
2-phenoxycarbonylbenzoic acid;phosphoric acid
CID 70523982
gadolinium;tris(2-hydroxybenzoic acid)
CID 135122115
chromium;2-hydroxybenzoic acid
CID 87079476
2-hydroxybenzoic acid;hydrobromide
CID 70122828

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate?
The IUPAC name of benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate (CID 161221289) is benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate.
What is the SMILES notation for benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate?
The canonical SMILES for benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate is O=C(O)c1ccccc1O.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O.O=C(Oc1ccccc1)c1ccccc1O.Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate?
The InChIKey is UXNVJRPXFFFVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3.3C7H6O3.C6H6O2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10;3*8-6-4-2-1-3-5(6)7(9)10;7-5-1-2-6(8)4-3-5/h1-9,14H;3*1-4,8H,(H,9,10);1-4,7-8H.
What are the key properties of benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate?
benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate has a molecular weight of 738.70 g/mol, XLogP of 6.98, 5 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate is sourced from PubChem (CID 161221289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).