ethyl 2-chloroacetate;ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate;2-oxo-4-phenyl-1H-pyridine-3-carbonitrile

C32H29ClN4O6 — CID 161058988

IUPACethyl 2-chloroacetate;ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate;2-oxo-4-phenyl-1H-pyridine-3-carbonitrile
SMILESCCOC(=O)CCl.CCOC(=O)COc1nccc(-c2ccccc2)c1C#N.N#Cc1c(-c2ccccc2)cc[nH]c1=O
InChIInChI=1S/C16H14N2O3.C12H8N2O.C4H7ClO2/c1-2-20-15(19)11-21-16-14(10-17)13(8-9-18-16)12-6-4-3-5-7-12;13-8-11-10(6-7-14-12(11)15)9-4-2-1-3-5-9;1-2-7-4(6)3-5/h3-9H,2,11H2,1H3;1-7H,(H,14,15);2-3H2,1H3
InChIKeyUDDIGWVJQJQZJO-UHFFFAOYSA-N
MW601.06 g/mol
LogP5.26
Rot. Bonds8

About ethyl 2-chloroacetate;ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate;2-oxo-4-phenyl-1H-pyridine-3-carbonitrile

ethyl 2-chloroacetate;ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate;2-oxo-4-phenyl-1H-pyridine-3-carbonitrile (PubChem CID 161058988) has the molecular formula C32H29ClN4O6 and a molecular weight of 601.06 g/mol. Its IUPAC name is ethyl 2-chloroacetate;ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate;2-oxo-4-phenyl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Nameethyl 2-chloroacetate;ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate;2-oxo-4-phenyl-1H-pyridine-3-carbonitrile
PubChem CID161058988
Molecular FormulaC32H29ClN4O6
Molecular Weight601.06 g/mol
Exact Mass600.18
IUPAC Nameethyl 2-chloroacetate;ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate;2-oxo-4-phenyl-1H-pyridine-3-carbonitrile
SMILESCCOC(=O)CCl.CCOC(=O)COc1nccc(-c2ccccc2)c1C#N.N#Cc1c(-c2ccccc2)cc[nH]c1=O
InChIInChI=1S/C16H14N2O3.C12H8N2O.C4H7ClO2/c1-2-20-15(19)11-21-16-14(10-17)13(8-9-18-16)12-6-4-3-5-7-12;13-8-11-10(6-7-14-12(11)15)9-4-2-1-3-5-9;1-2-7-4(6)3-5/h3-9H,2,11H2,1H3;1-7H,(H,14,15);2-3H2,1H3
InChIKeyUDDIGWVJQJQZJO-UHFFFAOYSA-N
XLogP5.26
TPSA155.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.06
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloroacetate;ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate;2-oxo-4-phenyl-1H-pyridine-3-carbonitrile?
The IUPAC name of ethyl 2-chloroacetate;ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate;2-oxo-4-phenyl-1H-pyridine-3-carbonitrile (CID 161058988) is ethyl 2-chloroacetate;ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate;2-oxo-4-phenyl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for ethyl 2-chloroacetate;ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate;2-oxo-4-phenyl-1H-pyridine-3-carbonitrile?
The canonical SMILES for ethyl 2-chloroacetate;ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate;2-oxo-4-phenyl-1H-pyridine-3-carbonitrile is CCOC(=O)CCl.CCOC(=O)COc1nccc(-c2ccccc2)c1C#N.N#Cc1c(-c2ccccc2)cc[nH]c1=O.
What is the InChIKey of ethyl 2-chloroacetate;ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate;2-oxo-4-phenyl-1H-pyridine-3-carbonitrile?
The InChIKey is UDDIGWVJQJQZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3.C12H8N2O.C4H7ClO2/c1-2-20-15(19)11-21-16-14(10-17)13(8-9-18-16)12-6-4-3-5-7-12;13-8-11-10(6-7-14-12(11)15)9-4-2-1-3-5-9;1-2-7-4(6)3-5/h3-9H,2,11H2,1H3;1-7H,(H,14,15);2-3H2,1H3.
What are the key properties of ethyl 2-chloroacetate;ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate;2-oxo-4-phenyl-1H-pyridine-3-carbonitrile?
ethyl 2-chloroacetate;ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate;2-oxo-4-phenyl-1H-pyridine-3-carbonitrile has a molecular weight of 601.06 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloroacetate;ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate;2-oxo-4-phenyl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 161058988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).