[4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate

C23H14N2O6 — CID 23206626

IUPAC[4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate
SMILESCc1cc(OC(=O)c2ccccc2OC#N)ccc1OC(=O)c1ccccc1OC#N
InChIInChI=1S/C23H14N2O6/c1-15-12-16(30-22(26)17-6-2-4-8-20(17)28-13-24)10-11-19(15)31-23(27)18-7-3-5-9-21(18)29-14-25/h2-12H,1H3
InChIKeyOUHGIGKXWNFHCF-UHFFFAOYSA-N
MW414.37 g/mol
LogP4.15
Rot. Bonds6

About [4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate

[4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate (PubChem CID 23206626) has the molecular formula C23H14N2O6 and a molecular weight of 414.37 g/mol. Its IUPAC name is [4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate.

Molecular Properties

Compound Name[4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate
PubChem CID23206626
Molecular FormulaC23H14N2O6
Molecular Weight414.37 g/mol
Exact Mass414.09
IUPAC Name[4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate
SMILESCc1cc(OC(=O)c2ccccc2OC#N)ccc1OC(=O)c1ccccc1OC#N
InChIInChI=1S/C23H14N2O6/c1-15-12-16(30-22(26)17-6-2-4-8-20(17)28-13-24)10-11-19(15)31-23(27)18-7-3-5-9-21(18)29-14-25/h2-12H,1H3
InChIKeyOUHGIGKXWNFHCF-UHFFFAOYSA-N
XLogP4.15
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
CID 89390989
(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244
(2-cyanatophenyl) benzoate
CID 151830190
(2-methyl-4-phenoxycarbonyloxyphenyl) phenyl carbonate
CID 102274575
[4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate
CID 3090735
(4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate
CID 54117728
(4-benzoylphenyl) 2-methoxybenzoate
CID 1234638
1-O-methyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6424489
(2-methylphenyl) 2-methoxycarbonyloxybenzoate
CID 69024261
[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate
CID 54342277
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate
CID 170539195

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate?
The IUPAC name of [4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate (CID 23206626) is [4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate.
What is the SMILES notation for [4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate?
The canonical SMILES for [4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate is Cc1cc(OC(=O)c2ccccc2OC#N)ccc1OC(=O)c1ccccc1OC#N.
What is the InChIKey of [4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate?
The InChIKey is OUHGIGKXWNFHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O6/c1-15-12-16(30-22(26)17-6-2-4-8-20(17)28-13-24)10-11-19(15)31-23(27)18-7-3-5-9-21(18)29-14-25/h2-12H,1H3.
What are the key properties of [4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate?
[4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate has a molecular weight of 414.37 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate is sourced from PubChem (CID 23206626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).