[4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate

C22H12N2O6 — CID 23373872

IUPAC[4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate
SMILESN#COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC#N)cc3)cc2)cc1
InChIInChI=1S/C22H12N2O6/c23-13-27-17-5-1-15(2-6-17)21(25)29-19-9-11-20(12-10-19)30-22(26)16-3-7-18(8-4-16)28-14-24/h1-12H
InChIKeyDKLODNBJFDRAIV-UHFFFAOYSA-N
MW400.35 g/mol
LogP3.84
Rot. Bonds6

About [4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate

[4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate (PubChem CID 23373872) has the molecular formula C22H12N2O6 and a molecular weight of 400.35 g/mol. Its IUPAC name is [4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate.

Molecular Properties

Compound Name[4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate
PubChem CID23373872
Molecular FormulaC22H12N2O6
Molecular Weight400.35 g/mol
Exact Mass400.07
IUPAC Name[4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate
SMILESN#COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC#N)cc3)cc2)cc1
InChIInChI=1S/C22H12N2O6/c23-13-27-17-5-1-15(2-6-17)21(25)29-19-9-11-20(12-10-19)30-22(26)16-3-7-18(8-4-16)28-14-24/h1-12H
InChIKeyDKLODNBJFDRAIV-UHFFFAOYSA-N
XLogP3.84
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.84
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-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid
CID 140945654
methyl 4-cyanatobenzoate
CID 54315897
bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate
CID 71341826
(2-methoxy-2-oxoethyl) 4-cyanatobenzoate
CID 58566933
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate
CID 100938533

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate?
The IUPAC name of [4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate (CID 23373872) is [4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate.
What is the SMILES notation for [4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate?
The canonical SMILES for [4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate is N#COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC#N)cc3)cc2)cc1.
What is the InChIKey of [4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate?
The InChIKey is DKLODNBJFDRAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O6/c23-13-27-17-5-1-15(2-6-17)21(25)29-19-9-11-20(12-10-19)30-22(26)16-3-7-18(8-4-16)28-14-24/h1-12H.
What are the key properties of [4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate?
[4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate has a molecular weight of 400.35 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate is sourced from PubChem (CID 23373872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).