ethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate

C18H16ClNO3 — CID 169250843

IUPACethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate
SMILESC#Cc1c(C)nc(Cl)c(C(=O)OCC)c1OCc1ccccc1
InChIInChI=1S/C18H16ClNO3/c1-4-14-12(3)20-17(19)15(18(21)22-5-2)16(14)23-11-13-9-7-6-8-10-13/h1,6-10H,5,11H2,2-3H3
InChIKeyRZBKAJMZCRZOKG-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.78
Rot. Bonds5

About ethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate

ethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate (PubChem CID 169250843) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is ethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate
PubChem CID169250843
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Nameethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate
SMILESC#Cc1c(C)nc(Cl)c(C(=O)OCC)c1OCc1ccccc1
InChIInChI=1S/C18H16ClNO3/c1-4-14-12(3)20-17(19)15(18(21)22-5-2)16(14)23-11-13-9-7-6-8-10-13/h1,6-10H,5,11H2,2-3H3
InChIKeyRZBKAJMZCRZOKG-UHFFFAOYSA-N
XLogP3.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250389
2-(6-chloro-5-ethoxycarbonyl-2-methyl-4-phenylmethoxy-3-pyridinyl)acetic acid
CID 169250757
ethyl 2-chloro-6-methyl-5-(2-oxoethyl)-4-phenylmethoxypyridine-3-carboxylate
CID 169250770
ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250461
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
ethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 58208939
diethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate
CID 23089256
diethyl 2,6-dimethyl-4-(3-phenylmethoxyphenyl)pyridine-3,5-dicarboxylate
CID 19232497
diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate
CID 54676787
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate
CID 10614988

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate (CID 169250843) is ethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate is C#Cc1c(C)nc(Cl)c(C(=O)OCC)c1OCc1ccccc1.
What is the InChIKey of ethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate?
The InChIKey is RZBKAJMZCRZOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-4-14-12(3)20-17(19)15(18(21)22-5-2)16(14)23-11-13-9-7-6-8-10-13/h1,6-10H,5,11H2,2-3H3.
What are the key properties of ethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate?
ethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate has a molecular weight of 329.78 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate is sourced from PubChem (CID 169250843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).