[(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate

C19H12Cl2N2O2 — CID 5442508

IUPAC[(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate
SMILESO=C(O/N=C(\c1ccccc1)c1ccccn1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H12Cl2N2O2/c20-15-10-9-14(12-16(15)21)19(24)25-23-18(13-6-2-1-3-7-13)17-8-4-5-11-22-17/h1-12H/b23-18+
InChIKeyBVUYZMGFPSBKAO-PTGBLXJZSA-N
MW371.22 g/mol
LogP5.00
Rot. Bonds4

About [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate

[(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate (PubChem CID 5442508) has the molecular formula C19H12Cl2N2O2 and a molecular weight of 371.22 g/mol. Its IUPAC name is [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate
PubChem CID5442508
Molecular FormulaC19H12Cl2N2O2
Molecular Weight371.22 g/mol
Exact Mass370.03
IUPAC Name[(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate
SMILESO=C(O/N=C(\c1ccccc1)c1ccccn1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H12Cl2N2O2/c20-15-10-9-14(12-16(15)21)19(24)25-23-18(13-6-2-1-3-7-13)17-8-4-5-11-22-17/h1-12H/b23-18+
InChIKeyBVUYZMGFPSBKAO-PTGBLXJZSA-N
XLogP5.00
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N'-[(3,4-dichlorobenzoyl)oxy]-3-[(2-pyridinylsulfanyl)methyl]benzenecarboximidamide
CID 9584192
4-(3,4-Dichlorophenyl)picolinic acid
CID 23445016
2-(3,4-Dichlorophenyl)isonicotinic acid
CID 23445120
[[(4-Chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate
CID 770379
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate
CID 5343221
phenyl(2-pyridinyl)methanone O-(2-methylbenzoyl)oxime
CID 5395535
(E)-phenyl(pyridin-4-yl)methanone O-(2-chlorobenzoyl)oxime
CID 6307501
2-(3,4-Dichlorophenyl)-2-oxoethyl isonicotinate
CID 902793
phenyl(4-pyridinyl)methanone O-(3-methylbenzoyl)oxime
CID 5337792
(Z)-[Phenyl(pyridin-4-YL)methylidene]amino 3-fluorobenzoate
CID 9622301
(4-methylphenyl)({[(E)-phenyl(pyridin-4-yl)methylidene]amino}oxy)methanone
CID 9665232
N'-{[(2-chloro-4-methylphenyl)carbonyl]oxy}pyridine-2-carboximidamide
CID 9586790

Frequently Asked Questions

What is the IUPAC name of [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate?
The IUPAC name of [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate (CID 5442508) is [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate.
What is the SMILES notation for [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate?
The canonical SMILES for [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate is O=C(O/N=C(\c1ccccc1)c1ccccn1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate?
The InChIKey is BVUYZMGFPSBKAO-PTGBLXJZSA-N. The full InChI is InChI=1S/C19H12Cl2N2O2/c20-15-10-9-14(12-16(15)21)19(24)25-23-18(13-6-2-1-3-7-13)17-8-4-5-11-22-17/h1-12H/b23-18+.
What are the key properties of [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate?
[(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate has a molecular weight of 371.22 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate is sourced from PubChem (CID 5442508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).