[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate

C27H19N3O7 — CID 23735196

IUPAC[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESN#Cc1c(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H19N3O7/c28-15-20-25(18-9-3-1-4-10-18)26(19-11-5-2-6-12-19)37-27(20)29-23(31)16-36-24(32)17-35-22-14-8-7-13-21(22)30(33)34/h1-14H,16-17H2,(H,29,31)
InChIKeyVRKYRBNLLCRFMY-UHFFFAOYSA-N
MW497.46 g/mol
LogP4.95
Rot. Bonds9

About [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate

[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 23735196) has the molecular formula C27H19N3O7 and a molecular weight of 497.46 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
PubChem CID23735196
Molecular FormulaC27H19N3O7
Molecular Weight497.46 g/mol
Exact Mass497.12
IUPAC Name[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESN#Cc1c(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H19N3O7/c28-15-20-25(18-9-3-1-4-10-18)26(19-11-5-2-6-12-19)37-27(20)29-23(31)16-36-24(32)17-35-22-14-8-7-13-21(22)30(33)34/h1-14H,16-17H2,(H,29,31)
InChIKeyVRKYRBNLLCRFMY-UHFFFAOYSA-N
XLogP4.95
TPSA144.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-nitrophenoxy)acetate
CID 7788820
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2475392
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23799884
[2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8920193
2-chloro-N-(3-cyano-4,5-diphenylfuran-2-yl)acetamide
CID 3550941
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 23940783
N-(3-cyano-4,5-diphenylfuran-2-yl)-2,4-dinitrobenzamide
CID 23875644
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 23993962
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 23907590
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-(3,4-dimethylphenoxy)acetamide
CID 108757727
[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626764

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate (CID 23735196) is [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate is N#Cc1c(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])oc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is VRKYRBNLLCRFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O7/c28-15-20-25(18-9-3-1-4-10-18)26(19-11-5-2-6-12-19)37-27(20)29-23(31)16-36-24(32)17-35-22-14-8-7-13-21(22)30(33)34/h1-14H,16-17H2,(H,29,31).
What are the key properties of [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 497.46 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 23735196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).