ethyl 2-chloro-2-phenylmethoxy-1H-pyridine-3-carboxylate

C15H16ClNO3 — CID 68922627

IUPACethyl 2-chloro-2-phenylmethoxy-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CC=CNC1(Cl)OCc1ccccc1
InChIInChI=1S/C15H16ClNO3/c1-2-19-14(18)13-9-6-10-17-15(13,16)20-11-12-7-4-3-5-8-12/h3-10,17H,2,11H2,1H3
InChIKeyRHEWVXCOCZSSHU-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.70
Rot. Bonds5

About ethyl 2-chloro-2-phenylmethoxy-1H-pyridine-3-carboxylate

ethyl 2-chloro-2-phenylmethoxy-1H-pyridine-3-carboxylate (PubChem CID 68922627) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is ethyl 2-chloro-2-phenylmethoxy-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-2-phenylmethoxy-1H-pyridine-3-carboxylate
PubChem CID68922627
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Nameethyl 2-chloro-2-phenylmethoxy-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CC=CNC1(Cl)OCc1ccccc1
InChIInChI=1S/C15H16ClNO3/c1-2-19-14(18)13-9-6-10-17-15(13,16)20-11-12-7-4-3-5-8-12/h3-10,17H,2,11H2,1H3
InChIKeyRHEWVXCOCZSSHU-UHFFFAOYSA-N
XLogP2.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenylmethoxy-1H-pyridine-2-carboxylic acid
CID 19960310
ethyl 2-methyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate
CID 70918238
ethyl 2-(phenylmethoxymethyl)cyclobutene-1-carboxylate
CID 134964323
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
ethyl 5-(phenylmethoxymethyl)-1H-pyrazole-3-carboxylate
CID 90326274
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate
CID 101211774
chloroethane;ethyl benzoate
CID 91175503
2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 54733301
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-phenylmethoxy-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-2-phenylmethoxy-1H-pyridine-3-carboxylate (CID 68922627) is ethyl 2-chloro-2-phenylmethoxy-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-2-phenylmethoxy-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-2-phenylmethoxy-1H-pyridine-3-carboxylate is CCOC(=O)C1=CC=CNC1(Cl)OCc1ccccc1.
What is the InChIKey of ethyl 2-chloro-2-phenylmethoxy-1H-pyridine-3-carboxylate?
The InChIKey is RHEWVXCOCZSSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-2-19-14(18)13-9-6-10-17-15(13,16)20-11-12-7-4-3-5-8-12/h3-10,17H,2,11H2,1H3.
What are the key properties of ethyl 2-chloro-2-phenylmethoxy-1H-pyridine-3-carboxylate?
ethyl 2-chloro-2-phenylmethoxy-1H-pyridine-3-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-phenylmethoxy-1H-pyridine-3-carboxylate is sourced from PubChem (CID 68922627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).