[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate

C21H15Cl2N3O5 — CID 19297987

IUPAC[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate
SMILESN/C(=N\OC(=O)c1ccc(COc2ccc(Cl)cc2Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15Cl2N3O5/c22-16-7-10-19(18(23)11-16)30-12-13-1-3-15(4-2-13)21(27)31-25-20(24)14-5-8-17(9-6-14)26(28)29/h1-11H,12H2,(H2,24,25)
InChIKeyPAGAAECOPUTRCS-UHFFFAOYSA-N
MW460.27 g/mol
LogP4.96
Rot. Bonds7

About [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate (PubChem CID 19297987) has the molecular formula C21H15Cl2N3O5 and a molecular weight of 460.27 g/mol. Its IUPAC name is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate
PubChem CID19297987
Molecular FormulaC21H15Cl2N3O5
Molecular Weight460.27 g/mol
Exact Mass459.04
IUPAC Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate
SMILESN/C(=N\OC(=O)c1ccc(COc2ccc(Cl)cc2Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15Cl2N3O5/c22-16-7-10-19(18(23)11-16)30-12-13-1-3-15(4-2-13)21(27)31-25-20(24)14-5-8-17(9-6-14)26(28)29/h1-11H,12H2,(H2,24,25)
InChIKeyPAGAAECOPUTRCS-UHFFFAOYSA-N
XLogP4.96
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.27
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': '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

[[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
CID 2961086
[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
CID 2937034
(4-nitrophenyl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 1310079
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
[(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 28958492
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate
CID 8813160
4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid
CID 45418753
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]propanehydrazide
CID 91686949
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
CID 19294249
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate
CID 19296000

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate?
The IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate (CID 19297987) is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate.
What is the SMILES notation for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate?
The canonical SMILES for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate is N/C(=N\OC(=O)c1ccc(COc2ccc(Cl)cc2Cl)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate?
The InChIKey is PAGAAECOPUTRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O5/c22-16-7-10-19(18(23)11-16)30-12-13-1-3-15(4-2-13)21(27)31-25-20(24)14-5-8-17(9-6-14)26(28)29/h1-11H,12H2,(H2,24,25).
What are the key properties of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate?
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate has a molecular weight of 460.27 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 [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate is sourced from PubChem (CID 19297987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).