2-O-(2,6-dimethylphenyl) 1-O-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl) oxalate

C24H18O6 — CID 86750782

IUPAC2-O-(2,6-dimethylphenyl) 1-O-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl) oxalate
SMILESCc1cccc(C)c1OC(=O)C(=O)Oc1ccc2c(c1)C(c1ccccc1)C(=O)O2
InChIInChI=1S/C24H18O6/c1-14-7-6-8-15(2)21(14)30-24(27)23(26)28-17-11-12-19-18(13-17)20(22(25)29-19)16-9-4-3-5-10-16/h3-13,20H,1-2H3
InChIKeySKSGROTYVSBNFX-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.87
Rot. Bonds3

About 2-O-(2,6-dimethylphenyl) 1-O-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl) oxalate

2-O-(2,6-dimethylphenyl) 1-O-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl) oxalate (PubChem CID 86750782) has the molecular formula C24H18O6 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-O-(2,6-dimethylphenyl) 1-O-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl) oxalate.

Molecular Properties

Compound Name2-O-(2,6-dimethylphenyl) 1-O-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl) oxalate
PubChem CID86750782
Molecular FormulaC24H18O6
Molecular Weight402.40 g/mol
Exact Mass402.11
IUPAC Name2-O-(2,6-dimethylphenyl) 1-O-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl) oxalate
SMILESCc1cccc(C)c1OC(=O)C(=O)Oc1ccc2c(c1)C(c1ccccc1)C(=O)O2
InChIInChI=1S/C24H18O6/c1-14-7-6-8-15(2)21(14)30-24(27)23(26)28-17-11-12-19-18(13-17)20(22(25)29-19)16-9-4-3-5-10-16/h3-13,20H,1-2H3
InChIKeySKSGROTYVSBNFX-UHFFFAOYSA-N
XLogP3.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3S)-5-methyl-3-phenyl-3H-1-benzofuran-2-one
CID 830700
(3S)-5-chloro-3-phenyl-3H-1-benzofuran-2-one
CID 877373
5-chloro-3-phenyl-3H-1-benzofuran-2-one
CID 2876746
ethane;3-phenyl-3H-1-benzofuran-2-one
CID 91570069
5-methyl-3-phenylchromene-2,4-dione
CID 129303785
2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid
CID 99637745
6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one
CID 143068570
[16-(2-methylprop-2-enoyloxy)-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] 2-methylprop-2-enoate
CID 58991515
(3R)-3-(4-methylphenyl)-3H-1-benzofuran-2-one
CID 99644827
5-hydroxy-3-(4-hydroxyphenyl)-3H-1-benzofuran-2-one
CID 18957401
3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one
CID 59197309
2,7-dimethyl-9-phenyl-9H-xanthene
CID 22643678

Frequently Asked Questions

What is the IUPAC name of 2-O-(2,6-dimethylphenyl) 1-O-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl) oxalate?
The IUPAC name of 2-O-(2,6-dimethylphenyl) 1-O-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl) oxalate (CID 86750782) is 2-O-(2,6-dimethylphenyl) 1-O-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl) oxalate.
What is the SMILES notation for 2-O-(2,6-dimethylphenyl) 1-O-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl) oxalate?
The canonical SMILES for 2-O-(2,6-dimethylphenyl) 1-O-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl) oxalate is Cc1cccc(C)c1OC(=O)C(=O)Oc1ccc2c(c1)C(c1ccccc1)C(=O)O2.
What is the InChIKey of 2-O-(2,6-dimethylphenyl) 1-O-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl) oxalate?
The InChIKey is SKSGROTYVSBNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O6/c1-14-7-6-8-15(2)21(14)30-24(27)23(26)28-17-11-12-19-18(13-17)20(22(25)29-19)16-9-4-3-5-10-16/h3-13,20H,1-2H3.
What are the key properties of 2-O-(2,6-dimethylphenyl) 1-O-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl) oxalate?
2-O-(2,6-dimethylphenyl) 1-O-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl) oxalate has a molecular weight of 402.40 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2,6-dimethylphenyl) 1-O-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl) oxalate is sourced from PubChem (CID 86750782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).