diphenyl benzene-1,2-dicarboxylate;phenol

C32H26O6 — CID 174922398

IUPACdiphenyl benzene-1,2-dicarboxylate;phenol
SMILESO=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C20H14O4.2C6H6O/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;2*7-6-4-2-1-3-5-6/h1-14H;2*1-5,7H
InChIKeyKIMYNUNIUQJNFS-UHFFFAOYSA-N
MW506.55 g/mol
LogP6.91
Rot. Bonds4

About diphenyl benzene-1,2-dicarboxylate;phenol

diphenyl benzene-1,2-dicarboxylate;phenol (PubChem CID 174922398) has the molecular formula C32H26O6 and a molecular weight of 506.55 g/mol. Its IUPAC name is diphenyl benzene-1,2-dicarboxylate;phenol.

Molecular Properties

Compound Namediphenyl benzene-1,2-dicarboxylate;phenol
PubChem CID174922398
Molecular FormulaC32H26O6
Molecular Weight506.55 g/mol
Exact Mass506.17
IUPAC Namediphenyl benzene-1,2-dicarboxylate;phenol
SMILESO=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C20H14O4.2C6H6O/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;2*7-6-4-2-1-3-5-6/h1-14H;2*1-5,7H
InChIKeyKIMYNUNIUQJNFS-UHFFFAOYSA-N
XLogP6.91
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 56.91
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

benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate
CID 161221289
formaldehyde;phenyl 2-hydroxybenzoate
CID 70193884
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
phenyl 2-acetylbenzoate
CID 102060857
phenol;phenyl hydrogen carbonate
CID 23470013
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
2-phenoxycarbonylbenzoic acid;phosphoric acid
CID 70523982
phenyl 2-iodobenzoate
CID 11416063
phenyl 5-hydroxynaphthalene-1-carboxylate
CID 19766520
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
(3-hydroxyphenyl) benzoate;phenyl 2-hydroxybenzoate
CID 66771976

Frequently Asked Questions

What is the IUPAC name of diphenyl benzene-1,2-dicarboxylate;phenol?
The IUPAC name of diphenyl benzene-1,2-dicarboxylate;phenol (CID 174922398) is diphenyl benzene-1,2-dicarboxylate;phenol.
What is the SMILES notation for diphenyl benzene-1,2-dicarboxylate;phenol?
The canonical SMILES for diphenyl benzene-1,2-dicarboxylate;phenol is O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of diphenyl benzene-1,2-dicarboxylate;phenol?
The InChIKey is KIMYNUNIUQJNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4.2C6H6O/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;2*7-6-4-2-1-3-5-6/h1-14H;2*1-5,7H.
What are the key properties of diphenyl benzene-1,2-dicarboxylate;phenol?
diphenyl benzene-1,2-dicarboxylate;phenol has a molecular weight of 506.55 g/mol, XLogP of 6.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl benzene-1,2-dicarboxylate;phenol is sourced from PubChem (CID 174922398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).