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

C20H15Cl2N3O3 — CID 2746717

IUPAC[[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C(N)c2ccc(Oc3c(Cl)cncc3Cl)cc2)cc1
InChIInChI=1S/C20H15Cl2N3O3/c1-12-2-4-14(5-3-12)20(26)28-25-19(23)13-6-8-15(9-7-13)27-18-16(21)10-24-11-17(18)22/h2-11H,1H3,(H2,23,25)
InChIKeyPFGUYFXATFBWLH-UHFFFAOYSA-N
MW416.26 g/mol
LogP4.97
Rot. Bonds5

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

[[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-methylbenzoate (PubChem CID 2746717) has the molecular formula C20H15Cl2N3O3 and a molecular weight of 416.26 g/mol. Its IUPAC name is [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-methylbenzoate
PubChem CID2746717
Molecular FormulaC20H15Cl2N3O3
Molecular Weight416.26 g/mol
Exact Mass415.05
IUPAC Name[[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C(N)c2ccc(Oc3c(Cl)cncc3Cl)cc2)cc1
InChIInChI=1S/C20H15Cl2N3O3/c1-12-2-4-14(5-3-12)20(26)28-25-19(23)13-6-8-15(9-7-13)27-18-16(21)10-24-11-17(18)22/h2-11H,1H3,(H2,23,25)
InChIKeyPFGUYFXATFBWLH-UHFFFAOYSA-N
XLogP4.97
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-methylbenzoate?
The IUPAC name of [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-methylbenzoate (CID 2746717) is [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-methylbenzoate?
The canonical SMILES for [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-methylbenzoate is Cc1ccc(C(=O)ON=C(N)c2ccc(Oc3c(Cl)cncc3Cl)cc2)cc1.
What is the InChIKey of [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-methylbenzoate?
The InChIKey is PFGUYFXATFBWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O3/c1-12-2-4-14(5-3-12)20(26)28-25-19(23)13-6-8-15(9-7-13)27-18-16(21)10-24-11-17(18)22/h2-11H,1H3,(H2,23,25).
What are the key properties of [[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-methylbenzoate?
[[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-methylbenzoate has a molecular weight of 416.26 g/mol, XLogP of 4.97, 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-methylbenzoate is sourced from PubChem (CID 2746717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).