[(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate

C16H14Cl2N2O3 — CID 164870384

IUPAC[(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O/N=C(\N)Cc1ccccc1
InChIInChI=1S/C16H14Cl2N2O3/c1-22-15-12(18)8-7-11(17)14(15)16(21)23-20-13(19)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,19,20)
InChIKeyIJXHRVWAPAXWQF-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.67
Rot. Bonds5

About [(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate

[(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate (PubChem CID 164870384) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is [(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate.

Molecular Properties

Compound Name[(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate
PubChem CID164870384
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name[(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O/N=C(\N)Cc1ccccc1
InChIInChI=1S/C16H14Cl2N2O3/c1-22-15-12(18)8-7-11(17)14(15)16(21)23-20-13(19)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,19,20)
InChIKeyIJXHRVWAPAXWQF-UHFFFAOYSA-N
XLogP3.67
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate with MolForge

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Related Compounds

[(Z)-(1-amino-2-phenylethylidene)amino] 2-chlorobenzoate
CID 133221313
[(Z)-[amino(naphthalen-1-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate
CID 164870455
[[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate
CID 175558026
[(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate
CID 133221307
[(E)-(1-amino-2-phenylethylidene)amino] propanoate
CID 100802192
[[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-phenylacetate
CID 3130761
[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate
CID 6386281
[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 91972727
2-aminoethyl 3,6-dichloro-2-methoxybenzoate;hydrochloride
CID 169177858
[4-(3,6-dichloro-2-methoxybenzoyl)oxyphthalazin-1-yl] 3,6-dichloro-2-methoxybenzoate;[6-(3,6-dichloro-2-methoxybenzoyl)oxypyridazin-3-yl] 3,6-dichloro-2-methoxybenzoate
CID 160861566
carbonic acid;3,6-dichloro-2-methoxybenzoic acid
CID 175112629
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate
CID 4210314

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate?
The IUPAC name of [(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate (CID 164870384) is [(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate.
What is the SMILES notation for [(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate?
The canonical SMILES for [(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate is COc1c(Cl)ccc(Cl)c1C(=O)O/N=C(\N)Cc1ccccc1.
What is the InChIKey of [(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate?
The InChIKey is IJXHRVWAPAXWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c1-22-15-12(18)8-7-11(17)14(15)16(21)23-20-13(19)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,19,20).
What are the key properties of [(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate?
[(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate has a molecular weight of 353.21 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate is sourced from PubChem (CID 164870384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).