N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide

C21H18ClN3O5 — CID 5342564

IUPACN-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)N/N=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c1C
InChIInChI=1S/C21H18ClN3O5/c1-13-4-3-5-19(14(13)2)29-12-21(26)24-23-11-16-7-9-20(30-16)17-10-15(25(27)28)6-8-18(17)22/h3-11H,12H2,1-2H3,(H,24,26)/b23-11-
InChIKeyBKGUMGPOJCZNJI-KSEXSDGBSA-N
MW427.84 g/mol
LogP4.65
Rot. Bonds7

About N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide

N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide (PubChem CID 5342564) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
PubChem CID5342564
Molecular FormulaC21H18ClN3O5
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC NameN-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)N/N=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c1C
InChIInChI=1S/C21H18ClN3O5/c1-13-4-3-5-19(14(13)2)29-12-21(26)24-23-11-16-7-9-20(30-16)17-10-15(25(27)28)6-8-18(17)22/h3-11H,12H2,1-2H3,(H,24,26)/b23-11-
InChIKeyBKGUMGPOJCZNJI-KSEXSDGBSA-N
XLogP4.65
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 50929903
2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 95180869
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenoxy)acetamide
CID 17018827
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92657688
N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N'-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 18530001
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide
CID 1118885
2-anilino-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 5443599
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide
CID 19577148
2-(3,5-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 25247309
2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6868049
3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846692
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 6078144

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide?
The IUPAC name of N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide (CID 5342564) is N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide?
The canonical SMILES for N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide is Cc1cccc(OCC(=O)N/N=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c1C.
What is the InChIKey of N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide?
The InChIKey is BKGUMGPOJCZNJI-KSEXSDGBSA-N. The full InChI is InChI=1S/C21H18ClN3O5/c1-13-4-3-5-19(14(13)2)29-12-21(26)24-23-11-16-7-9-20(30-16)17-10-15(25(27)28)6-8-18(17)22/h3-11H,12H2,1-2H3,(H,24,26)/b23-11-.
What are the key properties of N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide?
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide has a molecular weight of 427.84 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide is sourced from PubChem (CID 5342564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).