N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide

C21H17N3O7 — CID 23876209

IUPACN-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2oc(-c3cccc([N+](=O)[O-])c3)cc2C#N)cc(OC)c1OC
InChIInChI=1S/C21H17N3O7/c1-28-17-8-13(9-18(29-2)19(17)30-3)20(25)23-21-14(11-22)10-16(31-21)12-5-4-6-15(7-12)24(26)27/h4-10H,1-3H3,(H,23,25)
InChIKeyVSBPSLCPEOHLJM-UHFFFAOYSA-N
MW423.38 g/mol
LogP4.00
Rot. Bonds7

About N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide

N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 23876209) has the molecular formula C21H17N3O7 and a molecular weight of 423.38 g/mol. Its IUPAC name is N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID23876209
Molecular FormulaC21H17N3O7
Molecular Weight423.38 g/mol
Exact Mass423.11
IUPAC NameN-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2oc(-c3cccc([N+](=O)[O-])c3)cc2C#N)cc(OC)c1OC
InChIInChI=1S/C21H17N3O7/c1-28-17-8-13(9-18(29-2)19(17)30-3)20(25)23-21-14(11-22)10-16(31-21)12-5-4-6-15(7-12)24(26)27/h4-10H,1-3H3,(H,23,25)
InChIKeyVSBPSLCPEOHLJM-UHFFFAOYSA-N
XLogP4.00
TPSA136.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 54.00
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

4-chloro-N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]benzamide
CID 23850501
N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
CID 23732688
3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide
CID 45051049
N-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide
CID 102174670
3,4,5-trimethoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 17101962
3,4,5-trimethoxy-N'-(4-nitrophenyl)benzohydrazide
CID 3705652
3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide
CID 56945197
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 169224083
3-chloro-4,5-dimethoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 26576594
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide (CID 23876209) is N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2oc(-c3cccc([N+](=O)[O-])c3)cc2C#N)cc(OC)c1OC.
What is the InChIKey of N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is VSBPSLCPEOHLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O7/c1-28-17-8-13(9-18(29-2)19(17)30-3)20(25)23-21-14(11-22)10-16(31-21)12-5-4-6-15(7-12)24(26)27/h4-10H,1-3H3,(H,23,25).
What are the key properties of N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide?
N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 423.38 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 23876209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).