[2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate

C34H22F2N6O11 — CID 91373900

IUPAC[2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate
SMILESN#Cc1cc(C(=O)N(Cc2ccccc2)[N+](=O)[O-])c(OCC(=O)OC(=O)COc2cc(F)c(C#N)cc2C(=O)N(Cc2ccccc2)[N+](=O)[O-])cc1F
InChIInChI=1S/C34H22F2N6O11/c35-27-13-29(25(11-23(27)15-37)33(45)39(41(47)48)17-21-7-3-1-4-8-21)51-19-31(43)53-32(44)20-52-30-14-28(36)24(16-38)12-26(30)34(46)40(42(49)50)18-22-9-5-2-6-10-22/h1-14H,17-20H2
InChIKeyVEWHSBZJFFPXBS-UHFFFAOYSA-N
MW728.58 g/mol
LogP3.90
Rot. Bonds14

About [2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate

[2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate (PubChem CID 91373900) has the molecular formula C34H22F2N6O11 and a molecular weight of 728.58 g/mol. Its IUPAC name is [2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate.

Molecular Properties

Compound Name[2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate
PubChem CID91373900
Molecular FormulaC34H22F2N6O11
Molecular Weight728.58 g/mol
Exact Mass728.13
IUPAC Name[2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate
SMILESN#Cc1cc(C(=O)N(Cc2ccccc2)[N+](=O)[O-])c(OCC(=O)OC(=O)COc2cc(F)c(C#N)cc2C(=O)N(Cc2ccccc2)[N+](=O)[O-])cc1F
InChIInChI=1S/C34H22F2N6O11/c35-27-13-29(25(11-23(27)15-37)33(45)39(41(47)48)17-21-7-3-1-4-8-21)51-19-31(43)53-32(44)20-52-30-14-28(36)24(16-38)12-26(30)34(46)40(42(49)50)18-22-9-5-2-6-10-22/h1-14H,17-20H2
InChIKeyVEWHSBZJFFPXBS-UHFFFAOYSA-N
XLogP3.90
TPSA236.31 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]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-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate?
The IUPAC name of [2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate (CID 91373900) is [2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate.
What is the SMILES notation for [2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate?
The canonical SMILES for [2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate is N#Cc1cc(C(=O)N(Cc2ccccc2)[N+](=O)[O-])c(OCC(=O)OC(=O)COc2cc(F)c(C#N)cc2C(=O)N(Cc2ccccc2)[N+](=O)[O-])cc1F.
What is the InChIKey of [2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate?
The InChIKey is VEWHSBZJFFPXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F2N6O11/c35-27-13-29(25(11-23(27)15-37)33(45)39(41(47)48)17-21-7-3-1-4-8-21)51-19-31(43)53-32(44)20-52-30-14-28(36)24(16-38)12-26(30)34(46)40(42(49)50)18-22-9-5-2-6-10-22/h1-14H,17-20H2.
What are the key properties of [2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate?
[2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate has a molecular weight of 728.58 g/mol, XLogP of 3.90, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate is sourced from PubChem (CID 91373900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).