bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate

C24H16N2O6 — CID 71341826

IUPACbis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate
SMILESN#COCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(COC#N)cc3)cc2)cc1
InChIInChI=1S/C24H16N2O6/c25-15-29-13-17-1-9-21(10-2-17)31-23(27)19-5-7-20(8-6-19)24(28)32-22-11-3-18(4-12-22)14-30-16-26/h1-12H,13-14H2
InChIKeyVQNOAXKHWHFLOR-UHFFFAOYSA-N
MW428.40 g/mol
LogP4.12
Rot. Bonds8

About bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate

bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate (PubChem CID 71341826) has the molecular formula C24H16N2O6 and a molecular weight of 428.40 g/mol. Its IUPAC name is bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate
PubChem CID71341826
Molecular FormulaC24H16N2O6
Molecular Weight428.40 g/mol
Exact Mass428.10
IUPAC Namebis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate
SMILESN#COCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(COC#N)cc3)cc2)cc1
InChIInChI=1S/C24H16N2O6/c25-15-29-13-17-1-9-21(10-2-17)31-23(27)19-5-7-20(8-6-19)24(28)32-22-11-3-18(4-12-22)14-30-16-26/h1-12H,13-14H2
InChIKeyVQNOAXKHWHFLOR-UHFFFAOYSA-N
XLogP4.12
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 54.12
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-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate
CID 23373872
[4-(4-aminobenzoyl)oxyphenyl]methyl 4-aminobenzoate
CID 154692007
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
phenyl 4-(chloromethyl)benzoate
CID 592795
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid
CID 89257139
ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate
CID 91137115
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate
CID 58471422
[4-[4-(2-methoxyethyl)benzoyl]oxyphenyl] 4-(2-methoxyethyl)benzoate
CID 58090360

Frequently Asked Questions

What is the IUPAC name of bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate (CID 71341826) is bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate is N#COCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(COC#N)cc3)cc2)cc1.
What is the InChIKey of bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate?
The InChIKey is VQNOAXKHWHFLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O6/c25-15-29-13-17-1-9-21(10-2-17)31-23(27)19-5-7-20(8-6-19)24(28)32-22-11-3-18(4-12-22)14-30-16-26/h1-12H,13-14H2.
What are the key properties of bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate?
bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate has a molecular weight of 428.40 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 71341826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).