[4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate

C23H16N2O9 — CID 22976487

IUPAC[4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate
SMILESN#Cc1c(OCOC(=O)C2CO2)ccc(OC(=O)c2ccc(COC(=O)C3CO3)cc2)c1C#N
InChIInChI=1S/C23H16N2O9/c24-7-15-16(8-25)18(6-5-17(15)32-12-33-23(28)20-11-30-20)34-21(26)14-3-1-13(2-4-14)9-31-22(27)19-10-29-19/h1-6,19-20H,9-12H2
InChIKeyYXEKDXNCXRXZGD-UHFFFAOYSA-N
MW464.39 g/mol
LogP1.37
Rot. Bonds9

About [4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate

[4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate (PubChem CID 22976487) has the molecular formula C23H16N2O9 and a molecular weight of 464.39 g/mol. Its IUPAC name is [4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate.

Molecular Properties

Compound Name[4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate
PubChem CID22976487
Molecular FormulaC23H16N2O9
Molecular Weight464.39 g/mol
Exact Mass464.09
IUPAC Name[4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate
SMILESN#Cc1c(OCOC(=O)C2CO2)ccc(OC(=O)c2ccc(COC(=O)C3CO3)cc2)c1C#N
InChIInChI=1S/C23H16N2O9/c24-7-15-16(8-25)18(6-5-17(15)32-12-33-23(28)20-11-30-20)34-21(26)14-3-1-13(2-4-14)9-31-22(27)19-10-29-19/h1-6,19-20H,9-12H2
InChIKeyYXEKDXNCXRXZGD-UHFFFAOYSA-N
XLogP1.37
TPSA160.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate
CID 20721762
[4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate
CID 134529064
7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate
CID 20607665
(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate
CID 3381345
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate
CID 54473703
(2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54220410
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
[3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate
CID 59790544
benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate
CID 58309147
[4-(aminomethyl)phenyl] oxirane-2-carboxylate
CID 174870874
bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate
CID 71341826

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate?
The IUPAC name of [4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate (CID 22976487) is [4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate.
What is the SMILES notation for [4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate?
The canonical SMILES for [4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate is N#Cc1c(OCOC(=O)C2CO2)ccc(OC(=O)c2ccc(COC(=O)C3CO3)cc2)c1C#N.
What is the InChIKey of [4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate?
The InChIKey is YXEKDXNCXRXZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O9/c24-7-15-16(8-25)18(6-5-17(15)32-12-33-23(28)20-11-30-20)34-21(26)14-3-1-13(2-4-14)9-31-22(27)19-10-29-19/h1-6,19-20H,9-12H2.
What are the key properties of [4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate?
[4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate has a molecular weight of 464.39 g/mol, XLogP of 1.37, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate is sourced from PubChem (CID 22976487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).