diphenyl 2-phenylbenzene-1,4-dicarboxylate

C26H18O4 — CID 67591432

IUPACdiphenyl 2-phenylbenzene-1,4-dicarboxylate
SMILESO=C(Oc1ccccc1)c1ccc(C(=O)Oc2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C26H18O4/c27-25(29-21-12-6-2-7-13-21)20-16-17-23(24(18-20)19-10-4-1-5-11-19)26(28)30-22-14-8-3-9-15-22/h1-18H
InChIKeySZNXGEIFDSAOEN-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.79
Rot. Bonds5

About diphenyl 2-phenylbenzene-1,4-dicarboxylate

diphenyl 2-phenylbenzene-1,4-dicarboxylate (PubChem CID 67591432) has the molecular formula C26H18O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is diphenyl 2-phenylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediphenyl 2-phenylbenzene-1,4-dicarboxylate
PubChem CID67591432
Molecular FormulaC26H18O4
Molecular Weight394.43 g/mol
Exact Mass394.12
IUPAC Namediphenyl 2-phenylbenzene-1,4-dicarboxylate
SMILESO=C(Oc1ccccc1)c1ccc(C(=O)Oc2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C26H18O4/c27-25(29-21-12-6-2-7-13-21)20-16-17-23(24(18-20)19-10-4-1-5-11-19)26(28)30-22-14-8-3-9-15-22/h1-18H
InChIKeySZNXGEIFDSAOEN-UHFFFAOYSA-N
XLogP5.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate
CID 70542824
diphenyl 2-benzoylbenzene-1,4-dicarboxylate
CID 71318917
4-(4-hydroxyphenoxy)carbonyl-3-(4-hydroxyphenyl)benzoic acid
CID 67898543
benzamide;phenyl 4-ethyl-2-phenylbenzoate
CID 175059284
phenyl 2,3-dimethyl-4-phenylbenzoate
CID 118554965
phenyl 3,4-diaminobenzoate
CID 22184045
diphenyl naphthalene-1,6-dicarboxylate
CID 66591582
3-bromo-4-phenoxycarbonylbenzoic acid
CID 139624346
diphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine
CID 88503848
2-(hydroxycarbamoyl)-5-phenoxycarbonylbenzoic acid
CID 141047416
phenyl 6-hydroxynaphthalene-2-carboxylate
CID 18762076
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345

Frequently Asked Questions

What is the IUPAC name of diphenyl 2-phenylbenzene-1,4-dicarboxylate?
The IUPAC name of diphenyl 2-phenylbenzene-1,4-dicarboxylate (CID 67591432) is diphenyl 2-phenylbenzene-1,4-dicarboxylate.
What is the SMILES notation for diphenyl 2-phenylbenzene-1,4-dicarboxylate?
The canonical SMILES for diphenyl 2-phenylbenzene-1,4-dicarboxylate is O=C(Oc1ccccc1)c1ccc(C(=O)Oc2ccccc2)c(-c2ccccc2)c1.
What is the InChIKey of diphenyl 2-phenylbenzene-1,4-dicarboxylate?
The InChIKey is SZNXGEIFDSAOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O4/c27-25(29-21-12-6-2-7-13-21)20-16-17-23(24(18-20)19-10-4-1-5-11-19)26(28)30-22-14-8-3-9-15-22/h1-18H.
What are the key properties of diphenyl 2-phenylbenzene-1,4-dicarboxylate?
diphenyl 2-phenylbenzene-1,4-dicarboxylate has a molecular weight of 394.43 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 2-phenylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 67591432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).