[2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate

C27H19N3O5 — CID 68860564

IUPAC[2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)NNC(=O)c2occ(-c3ccccc3)c2-c2ccccc2)cc1C#N
InChIInChI=1S/C27H19N3O5/c1-17(31)35-23-13-12-20(14-21(23)15-28)26(32)29-30-27(33)25-24(19-10-6-3-7-11-19)22(16-34-25)18-8-4-2-5-9-18/h2-14,16H,1H3,(H,29,32)(H,30,33)
InChIKeySPHCPZDYWJZGSH-UHFFFAOYSA-N
MW465.47 g/mol
LogP4.49
Rot. Bonds5

About [2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate

[2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate (PubChem CID 68860564) has the molecular formula C27H19N3O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is [2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate
PubChem CID68860564
Molecular FormulaC27H19N3O5
Molecular Weight465.47 g/mol
Exact Mass465.13
IUPAC Name[2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)NNC(=O)c2occ(-c3ccccc3)c2-c2ccccc2)cc1C#N
InChIInChI=1S/C27H19N3O5/c1-17(31)35-23-13-12-20(14-21(23)15-28)26(32)29-30-27(33)25-24(19-10-6-3-7-11-19)22(16-34-25)18-8-4-2-5-9-18/h2-14,16H,1H3,(H,29,32)(H,30,33)
InChIKeySPHCPZDYWJZGSH-UHFFFAOYSA-N
XLogP4.49
TPSA121.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate?
The IUPAC name of [2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate (CID 68860564) is [2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)NNC(=O)c2occ(-c3ccccc3)c2-c2ccccc2)cc1C#N.
What is the InChIKey of [2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate?
The InChIKey is SPHCPZDYWJZGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O5/c1-17(31)35-23-13-12-20(14-21(23)15-28)26(32)29-30-27(33)25-24(19-10-6-3-7-11-19)22(16-34-25)18-8-4-2-5-9-18/h2-14,16H,1H3,(H,29,32)(H,30,33).
What are the key properties of [2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate?
[2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate has a molecular weight of 465.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-[[(3,4-diphenylfuran-2-carbonyl)amino]carbamoyl]phenyl] acetate is sourced from PubChem (CID 68860564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).