[1-[4-(5-cyano-3-iodo-1-benzofuran-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate

C24H23IN2O3 — CID 123898858

IUPAC[1-[4-(5-cyano-3-iodo-1-benzofuran-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(c2ccc(-c3oc4ccc(C#N)cc4c3I)cc2)CCC1
InChIInChI=1S/C24H23IN2O3/c1-23(2,3)27-22(28)30-24(11-4-12-24)17-8-6-16(7-9-17)21-20(25)18-13-15(14-26)5-10-19(18)29-21/h5-10,13H,4,11-12H2,1-3H3,(H,27,28)
InChIKeyZRDPTULJDVBQSO-UHFFFAOYSA-N
MW514.36 g/mol
LogP6.48
Rot. Bonds3

About [1-[4-(5-cyano-3-iodo-1-benzofuran-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate

[1-[4-(5-cyano-3-iodo-1-benzofuran-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate (PubChem CID 123898858) has the molecular formula C24H23IN2O3 and a molecular weight of 514.36 g/mol. Its IUPAC name is [1-[4-(5-cyano-3-iodo-1-benzofuran-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[4-(5-cyano-3-iodo-1-benzofuran-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate
PubChem CID123898858
Molecular FormulaC24H23IN2O3
Molecular Weight514.36 g/mol
Exact Mass514.08
IUPAC Name[1-[4-(5-cyano-3-iodo-1-benzofuran-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(c2ccc(-c3oc4ccc(C#N)cc4c3I)cc2)CCC1
InChIInChI=1S/C24H23IN2O3/c1-23(2,3)27-22(28)30-24(11-4-12-24)17-8-6-16(7-9-17)21-20(25)18-13-15(14-26)5-10-19(18)29-21/h5-10,13H,4,11-12H2,1-3H3,(H,27,28)
InChIKeyZRDPTULJDVBQSO-UHFFFAOYSA-N
XLogP6.48
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.36
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(5-cyano-3-iodo-1-benzofuran-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The IUPAC name of [1-[4-(5-cyano-3-iodo-1-benzofuran-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate (CID 123898858) is [1-[4-(5-cyano-3-iodo-1-benzofuran-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[4-(5-cyano-3-iodo-1-benzofuran-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The canonical SMILES for [1-[4-(5-cyano-3-iodo-1-benzofuran-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1(c2ccc(-c3oc4ccc(C#N)cc4c3I)cc2)CCC1.
What is the InChIKey of [1-[4-(5-cyano-3-iodo-1-benzofuran-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The InChIKey is ZRDPTULJDVBQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23IN2O3/c1-23(2,3)27-22(28)30-24(11-4-12-24)17-8-6-16(7-9-17)21-20(25)18-13-15(14-26)5-10-19(18)29-21/h5-10,13H,4,11-12H2,1-3H3,(H,27,28).
What are the key properties of [1-[4-(5-cyano-3-iodo-1-benzofuran-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate?
[1-[4-(5-cyano-3-iodo-1-benzofuran-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate has a molecular weight of 514.36 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(5-cyano-3-iodo-1-benzofuran-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate is sourced from PubChem (CID 123898858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).