N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

C21H18ClN3O6 — CID 126364328

IUPACN-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1OC
InChIInChI=1S/C21H18ClN3O6/c1-29-19-7-3-13(9-20(19)30-2)10-21(26)24-23-12-15-5-8-18(31-15)14-4-6-16(22)17(11-14)25(27)28/h3-9,11-12H,10H2,1-2H3,(H,24,26)/b23-12-
InChIKeyATNKFNXTOMYKHR-FMCGGJTJSA-N
MW443.84 g/mol
LogP4.22
Rot. Bonds8

About N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 126364328) has the molecular formula C21H18ClN3O6 and a molecular weight of 443.84 g/mol. Its IUPAC name is N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID126364328
Molecular FormulaC21H18ClN3O6
Molecular Weight443.84 g/mol
Exact Mass443.09
IUPAC NameN-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1OC
InChIInChI=1S/C21H18ClN3O6/c1-29-19-7-3-13(9-20(19)30-2)10-21(26)24-23-12-15-5-8-18(31-15)14-4-6-16(22)17(11-14)25(27)28/h3-9,11-12H,10H2,1-2H3,(H,24,26)/b23-12-
InChIKeyATNKFNXTOMYKHR-FMCGGJTJSA-N
XLogP4.22
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143767
4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126368157
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245726
2-(4-methoxyphenyl)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6897039
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883784
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126364062
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2902849
2-(4-fluorophenyl)-N-[(E)-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126227166
ethyl (4S)-4-[4-[2-[(2Z)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124553122
1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine
CID 92658226
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 1041488
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657729

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (CID 126364328) is N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N/N=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1OC.
What is the InChIKey of N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is ATNKFNXTOMYKHR-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H18ClN3O6/c1-29-19-7-3-13(9-20(19)30-2)10-21(26)24-23-12-15-5-8-18(31-15)14-4-6-16(22)17(11-14)25(27)28/h3-9,11-12H,10H2,1-2H3,(H,24,26)/b23-12-.
What are the key properties of N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 443.84 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 126364328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).