[4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate

C30H28N2O4 — CID 102284795

IUPAC[4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate
SMILESCc1cc(OC#N)c(C(C)C)cc1C1(c2cc(C(C)C)c(OC#N)cc2C)OC(=O)c2ccccc21
InChIInChI=1S/C30H28N2O4/c1-17(2)22-13-25(19(5)11-27(22)34-15-31)30(24-10-8-7-9-21(24)29(33)36-30)26-14-23(18(3)4)28(35-16-32)12-20(26)6/h7-14,17-18H,1-6H3
InChIKeyCOYDASXDAAYSND-UHFFFAOYSA-N
MW480.56 g/mol
LogP6.73
Rot. Bonds6

About [4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate

[4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate (PubChem CID 102284795) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is [4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate.

Molecular Properties

Compound Name[4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate
PubChem CID102284795
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name[4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate
SMILESCc1cc(OC#N)c(C(C)C)cc1C1(c2cc(C(C)C)c(OC#N)cc2C)OC(=O)c2ccccc21
InChIInChI=1S/C30H28N2O4/c1-17(2)22-13-25(19(5)11-27(22)34-15-31)30(24-10-8-7-9-21(24)29(33)36-30)26-14-23(18(3)4)28(35-16-32)12-20(26)6/h7-14,17-18H,1-6H3
InChIKeyCOYDASXDAAYSND-UHFFFAOYSA-N
XLogP6.73
TPSA92.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate?
The IUPAC name of [4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate (CID 102284795) is [4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate.
What is the SMILES notation for [4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate?
The canonical SMILES for [4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate is Cc1cc(OC#N)c(C(C)C)cc1C1(c2cc(C(C)C)c(OC#N)cc2C)OC(=O)c2ccccc21.
What is the InChIKey of [4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate?
The InChIKey is COYDASXDAAYSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-17(2)22-13-25(19(5)11-27(22)34-15-31)30(24-10-8-7-9-21(24)29(33)36-30)26-14-23(18(3)4)28(35-16-32)12-20(26)6/h7-14,17-18H,1-6H3.
What are the key properties of [4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate?
[4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate has a molecular weight of 480.56 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-cyanato-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] cyanate is sourced from PubChem (CID 102284795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).