N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide

C21H17N3O5 — CID 23732688

IUPACN-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
SMILESCc1cccc(C)c1OCC(=O)Nc1oc(-c2cccc([N+](=O)[O-])c2)cc1C#N
InChIInChI=1S/C21H17N3O5/c1-13-5-3-6-14(2)20(13)28-12-19(25)23-21-16(11-22)10-18(29-21)15-7-4-8-17(9-15)24(26)27/h3-10H,12H2,1-2H3,(H,23,25)
InChIKeyMARRSHSLIWIECI-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.36
Rot. Bonds6

About N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide

N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide (PubChem CID 23732688) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
PubChem CID23732688
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC NameN-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
SMILESCc1cccc(C)c1OCC(=O)Nc1oc(-c2cccc([N+](=O)[O-])c2)cc1C#N
InChIInChI=1S/C21H17N3O5/c1-13-5-3-6-14(2)20(13)28-12-19(25)23-21-16(11-22)10-18(29-21)15-7-4-8-17(9-15)24(26)27/h3-10H,12H2,1-2H3,(H,23,25)
InChIKeyMARRSHSLIWIECI-UHFFFAOYSA-N
XLogP4.36
TPSA118.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide
CID 23876209
4-chloro-N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]benzamide
CID 23850501
N-(3-cyano-5-phenylfuran-2-yl)-2-(3,5-dimethylphenoxy)acetamide
CID 23875629
2-(2-chloro-6-methylphenoxy)-N-(3-nitrophenyl)acetamide
CID 38113149
N'-[2-(2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4503208
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528096
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-(methylamino)-5-nitrobenzohydrazide
CID 24531978
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 8527861
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528067
2-(4-bromo-2-tert-butylphenoxy)-N-[3-cyano-5-(4-methylphenyl)furan-2-yl]acetamide
CID 23820277
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide
CID 4506057
N-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 2791138

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide?
The IUPAC name of N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide (CID 23732688) is N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide?
The canonical SMILES for N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide is Cc1cccc(C)c1OCC(=O)Nc1oc(-c2cccc([N+](=O)[O-])c2)cc1C#N.
What is the InChIKey of N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide?
The InChIKey is MARRSHSLIWIECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-13-5-3-6-14(2)20(13)28-12-19(25)23-21-16(11-22)10-18(29-21)15-7-4-8-17(9-15)24(26)27/h3-10H,12H2,1-2H3,(H,23,25).
What are the key properties of N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide?
N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide has a molecular weight of 391.38 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide is sourced from PubChem (CID 23732688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).