[[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate

C19H12Cl3N3O3 — CID 2746727

IUPAC[[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate
SMILESNC(=NOC(=O)c1ccc(Cl)cc1)c1ccc(Oc2c(Cl)cncc2Cl)cc1
InChIInChI=1S/C19H12Cl3N3O3/c20-13-5-1-12(2-6-13)19(26)28-25-18(23)11-3-7-14(8-4-11)27-17-15(21)9-24-10-16(17)22/h1-10H,(H2,23,25)
InChIKeyRQZMQRSHEZSSES-UHFFFAOYSA-N
MW436.68 g/mol
LogP5.31
Rot. Bonds5

About [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate

[[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate (PubChem CID 2746727) has the molecular formula C19H12Cl3N3O3 and a molecular weight of 436.68 g/mol. Its IUPAC name is [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate.

Molecular Properties

Compound Name[[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate
PubChem CID2746727
Molecular FormulaC19H12Cl3N3O3
Molecular Weight436.68 g/mol
Exact Mass434.99
IUPAC Name[[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate
SMILESNC(=NOC(=O)c1ccc(Cl)cc1)c1ccc(Oc2c(Cl)cncc2Cl)cc1
InChIInChI=1S/C19H12Cl3N3O3/c20-13-5-1-12(2-6-13)19(26)28-25-18(23)11-3-7-14(8-4-11)27-17-15(21)9-24-10-16(17)22/h1-10H,(H2,23,25)
InChIKeyRQZMQRSHEZSSES-UHFFFAOYSA-N
XLogP5.31
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[[amino-(4-bromophenyl)methylidene]amino] 4-chlorobenzoate
CID 2869302
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
[[amino-(4-chlorophenyl)methylidene]amino] 4-iodobenzoate
CID 2890265
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chlorobenzoate
CID 19292058
[[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate
CID 2903183
[(Z)-[amino(1,2-oxazol-5-yl)methylidene]amino] 4-chlorobenzoate
CID 6183643
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dichlorobenzoate
CID 5349145
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate
CID 5349115
[[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate
CID 2744386
[[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate
CID 2800140

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate?
The IUPAC name of [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate (CID 2746727) is [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate.
What is the SMILES notation for [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate?
The canonical SMILES for [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate is NC(=NOC(=O)c1ccc(Cl)cc1)c1ccc(Oc2c(Cl)cncc2Cl)cc1.
What is the InChIKey of [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate?
The InChIKey is RQZMQRSHEZSSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3N3O3/c20-13-5-1-12(2-6-13)19(26)28-25-18(23)11-3-7-14(8-4-11)27-17-15(21)9-24-10-16(17)22/h1-10H,(H2,23,25).
What are the key properties of [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate?
[[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate has a molecular weight of 436.68 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate is sourced from PubChem (CID 2746727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).