prop-2-ynyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate

C16H10Cl3NO3 — CID 2764897

IUPACprop-2-ynyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate
SMILESC#CCOC(=O)c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H10Cl3NO3/c1-2-5-23-16(22)11-6-14(19)15(21)20(9-11)8-10-3-4-12(17)7-13(10)18/h1,3-4,6-7,9H,5,8H2
InChIKeyZODXMFGEIKCIHC-UHFFFAOYSA-N
MW370.62 g/mol
LogP3.65
Rot. Bonds4

About prop-2-ynyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate

prop-2-ynyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate (PubChem CID 2764897) has the molecular formula C16H10Cl3NO3 and a molecular weight of 370.62 g/mol. Its IUPAC name is prop-2-ynyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate
PubChem CID2764897
Molecular FormulaC16H10Cl3NO3
Molecular Weight370.62 g/mol
Exact Mass368.97
IUPAC Nameprop-2-ynyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate
SMILESC#CCOC(=O)c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H10Cl3NO3/c1-2-5-23-16(22)11-6-14(19)15(21)20(9-11)8-10-3-4-12(17)7-13(10)18/h1,3-4,6-7,9H,5,8H2
InChIKeyZODXMFGEIKCIHC-UHFFFAOYSA-N
XLogP3.65
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.62
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of prop-2-ynyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate (CID 2764897) is prop-2-ynyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for prop-2-ynyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for prop-2-ynyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate is C#CCOC(=O)c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of prop-2-ynyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate?
The InChIKey is ZODXMFGEIKCIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3NO3/c1-2-5-23-16(22)11-6-14(19)15(21)20(9-11)8-10-3-4-12(17)7-13(10)18/h1,3-4,6-7,9H,5,8H2.
What are the key properties of prop-2-ynyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate?
prop-2-ynyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate has a molecular weight of 370.62 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 2764897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).