N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide

C22H20ClN3O5 — CID 50929903

IUPACN-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c1C
InChIInChI=1S/C22H20ClN3O5/c1-13-4-5-14(2)22(15(13)3)30-12-21(27)25-24-11-17-7-9-20(31-17)18-8-6-16(26(28)29)10-19(18)23/h4-11H,12H2,1-3H3,(H,25,27)/b24-11+
InChIKeyVIDADJDRXRGUHW-BHGWPJFGSA-N
MW441.87 g/mol
LogP4.96
Rot. Bonds7

About N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide

N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide (PubChem CID 50929903) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
PubChem CID50929903
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC NameN-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c1C
InChIInChI=1S/C22H20ClN3O5/c1-13-4-5-14(2)22(15(13)3)30-12-21(27)25-24-11-17-7-9-20(31-17)18-8-6-16(26(28)29)10-19(18)23/h4-11H,12H2,1-3H3,(H,25,27)/b24-11+
InChIKeyVIDADJDRXRGUHW-BHGWPJFGSA-N
XLogP4.96
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.96
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-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 25247238
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 99654874
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-(2,3-dimethylphenoxy)acetamide
CID 5342564
2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6868049
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
CID 958818
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 6882170
2-(3,5-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 25247309
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-ethoxybenzamide
CID 9215198
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide
CID 6009233
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029572

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?
The IUPAC name of N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide (CID 50929903) is N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?
The canonical SMILES for N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide is Cc1ccc(C)c(OCC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c1C.
What is the InChIKey of N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?
The InChIKey is VIDADJDRXRGUHW-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c1-13-4-5-14(2)22(15(13)3)30-12-21(27)25-24-11-17-7-9-20(31-17)18-8-6-16(26(28)29)10-19(18)23/h4-11H,12H2,1-3H3,(H,25,27)/b24-11+.
What are the key properties of N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide has a molecular weight of 441.87 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 50929903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).