[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate

C20H16ClN3O7 — CID 19296000

IUPAC[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H16ClN3O7/c1-28-17-8-2-12(21)10-16(17)19(22)23-31-20(25)18-9-7-15(30-18)11-29-14-5-3-13(4-6-14)24(26)27/h2-10H,11H2,1H3,(H2,22,23)
InChIKeyRRYVYXPLVBXAJG-UHFFFAOYSA-N
MW445.82 g/mol
LogP3.91
Rot. Bonds8

About [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate (PubChem CID 19296000) has the molecular formula C20H16ClN3O7 and a molecular weight of 445.82 g/mol. Its IUPAC name is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate
PubChem CID19296000
Molecular FormulaC20H16ClN3O7
Molecular Weight445.82 g/mol
Exact Mass445.07
IUPAC Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H16ClN3O7/c1-28-17-8-2-12(21)10-16(17)19(22)23-31-20(25)18-9-7-15(30-18)11-29-14-5-3-13(4-6-14)24(26)27/h2-10H,11H2,1H3,(H2,22,23)
InChIKeyRRYVYXPLVBXAJG-UHFFFAOYSA-N
XLogP3.91
TPSA139.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.82
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylate
CID 19296020
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate
CID 19296107
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
CID 19295905
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate
CID 19298384
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate
CID 19291920
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 19297987
(4-nitrophenyl)methyl 5-(phenoxymethyl)furan-2-carboxylate
CID 7893053
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxylate
CID 19296303
[4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126410746
[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
CID 2937034
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19341197
5-[(4-iodophenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
CID 19417299

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate?
The IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate (CID 19296000) is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate is COc1ccc(Cl)cc1/C(N)=N/OC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate?
The InChIKey is RRYVYXPLVBXAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O7/c1-28-17-8-2-12(21)10-16(17)19(22)23-31-20(25)18-9-7-15(30-18)11-29-14-5-3-13(4-6-14)24(26)27/h2-10H,11H2,1H3,(H2,22,23).
What are the key properties of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate?
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate has a molecular weight of 445.82 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 19296000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).