bis[2-(2-methylphenyl)phenyl] oxalate

C28H22O4 — CID 70127324

IUPACbis[2-(2-methylphenyl)phenyl] oxalate
SMILESCc1ccccc1-c1ccccc1OC(=O)C(=O)Oc1ccccc1-c1ccccc1C
InChIInChI=1S/C28H22O4/c1-19-11-3-5-13-21(19)23-15-7-9-17-25(23)31-27(29)28(30)32-26-18-10-8-16-24(26)22-14-6-4-12-20(22)2/h3-18H,1-2H3
InChIKeyUQQGKBHNCJEFOK-UHFFFAOYSA-N
MW422.48 g/mol
LogP6.15
Rot. Bonds4

About bis[2-(2-methylphenyl)phenyl] oxalate

bis[2-(2-methylphenyl)phenyl] oxalate (PubChem CID 70127324) has the molecular formula C28H22O4 and a molecular weight of 422.48 g/mol. Its IUPAC name is bis[2-(2-methylphenyl)phenyl] oxalate.

Molecular Properties

Compound Namebis[2-(2-methylphenyl)phenyl] oxalate
PubChem CID70127324
Molecular FormulaC28H22O4
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Namebis[2-(2-methylphenyl)phenyl] oxalate
SMILESCc1ccccc1-c1ccccc1OC(=O)C(=O)Oc1ccccc1-c1ccccc1C
InChIInChI=1S/C28H22O4/c1-19-11-3-5-13-21(19)23-15-7-9-17-25(23)31-27(29)28(30)32-26-18-10-8-16-24(26)22-14-6-4-12-20(22)2/h3-18H,1-2H3
InChIKeyUQQGKBHNCJEFOK-UHFFFAOYSA-N
XLogP6.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylphenyl)phenyl] propanoate
CID 145045577
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
2-O-(2-methylphenyl) 1-O-(4-methylphenyl) oxalate
CID 174691323
(2-methylphenyl) 2-aminoprop-2-enoate
CID 174884236
[3-methyl-2-(2-methylphenyl)phenyl] hydrogen carbonate
CID 151328847
ethene;1-methyl-2-(2-methylphenyl)benzene
CID 145078997
(2-methylphenyl) 2-methanethioylprop-2-enoate
CID 54230018
[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
CID 67181301
[2-(2-methylphenyl)phenyl] diphenyl borate
CID 154602989
[2-(2-iodophenyl)phenyl] acetate
CID 134890357
2-O-(2-methylphenyl) 1-O-octadecyl oxalate
CID 6422103

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-methylphenyl)phenyl] oxalate?
The IUPAC name of bis[2-(2-methylphenyl)phenyl] oxalate (CID 70127324) is bis[2-(2-methylphenyl)phenyl] oxalate.
What is the SMILES notation for bis[2-(2-methylphenyl)phenyl] oxalate?
The canonical SMILES for bis[2-(2-methylphenyl)phenyl] oxalate is Cc1ccccc1-c1ccccc1OC(=O)C(=O)Oc1ccccc1-c1ccccc1C.
What is the InChIKey of bis[2-(2-methylphenyl)phenyl] oxalate?
The InChIKey is UQQGKBHNCJEFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4/c1-19-11-3-5-13-21(19)23-15-7-9-17-25(23)31-27(29)28(30)32-26-18-10-8-16-24(26)22-14-6-4-12-20(22)2/h3-18H,1-2H3.
What are the key properties of bis[2-(2-methylphenyl)phenyl] oxalate?
bis[2-(2-methylphenyl)phenyl] oxalate has a molecular weight of 422.48 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-methylphenyl)phenyl] oxalate is sourced from PubChem (CID 70127324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).