propyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate

C19H18ClN3O4 — CID 3460140

IUPACpropyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
SMILESCCCOC(=O)c1cc(/N=C/c2c(C)c(C#N)c(=O)n(C)c2O)ccc1Cl
InChIInChI=1S/C19H18ClN3O4/c1-4-7-27-19(26)13-8-12(5-6-16(13)20)22-10-15-11(2)14(9-21)17(24)23(3)18(15)25/h5-6,8,10,25H,4,7H2,1-3H3/b22-10+
InChIKeyKFTKGBZWBBQEHU-LSHDLFTRSA-N
MW387.82 g/mol
LogP3.24
Rot. Bonds5

About propyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate

propyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate (PubChem CID 3460140) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is propyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate.

Molecular Properties

Compound Namepropyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
PubChem CID3460140
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Namepropyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
SMILESCCCOC(=O)c1cc(/N=C/c2c(C)c(C#N)c(=O)n(C)c2O)ccc1Cl
InChIInChI=1S/C19H18ClN3O4/c1-4-7-27-19(26)13-8-12(5-6-16(13)20)22-10-15-11(2)14(9-21)17(24)23(3)18(15)25/h5-6,8,10,25H,4,7H2,1-3H3/b22-10+
InChIKeyKFTKGBZWBBQEHU-LSHDLFTRSA-N
XLogP3.24
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate?
The IUPAC name of propyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate (CID 3460140) is propyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate.
What is the SMILES notation for propyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate?
The canonical SMILES for propyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate is CCCOC(=O)c1cc(/N=C/c2c(C)c(C#N)c(=O)n(C)c2O)ccc1Cl.
What is the InChIKey of propyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate?
The InChIKey is KFTKGBZWBBQEHU-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-4-7-27-19(26)13-8-12(5-6-16(13)20)22-10-15-11(2)14(9-21)17(24)23(3)18(15)25/h5-6,8,10,25H,4,7H2,1-3H3/b22-10+.
What are the key properties of propyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate?
propyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate has a molecular weight of 387.82 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate is sourced from PubChem (CID 3460140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).