ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate

C19H24ClNO3 — CID 169250389

IUPACethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate
SMILESCC.CCOC(=O)c1c(Cl)nc(C)c(C)c1OCc1ccccc1
InChIInChI=1S/C17H18ClNO3.C2H6/c1-4-21-17(20)14-15(11(2)12(3)19-16(14)18)22-10-13-8-6-5-7-9-13;1-2/h5-9H,4,10H2,1-3H3;1-2H3
InChIKeyUFJYNVCJMZNOMZ-UHFFFAOYSA-N
MW349.86 g/mol
LogP5.13
Rot. Bonds5

About ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate

ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate (PubChem CID 169250389) has the molecular formula C19H24ClNO3 and a molecular weight of 349.86 g/mol. Its IUPAC name is ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate
PubChem CID169250389
Molecular FormulaC19H24ClNO3
Molecular Weight349.86 g/mol
Exact Mass349.14
IUPAC Nameethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate
SMILESCC.CCOC(=O)c1c(Cl)nc(C)c(C)c1OCc1ccccc1
InChIInChI=1S/C17H18ClNO3.C2H6/c1-4-21-17(20)14-15(11(2)12(3)19-16(14)18)22-10-13-8-6-5-7-9-13;1-2/h5-9H,4,10H2,1-3H3;1-2H3
InChIKeyUFJYNVCJMZNOMZ-UHFFFAOYSA-N
XLogP5.13
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.86
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-5-ethoxycarbonyl-2-methyl-4-phenylmethoxy-3-pyridinyl)acetic acid
CID 169250757
ethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250843
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 2,6-dimethyl-4-(3-phenylmethoxyphenyl)pyridine-3,5-dicarboxylate
CID 19232497
3-(chloromethyl)-2,5,6-trimethyl-4-phenylmethoxypyridine
CID 163701296
benzyl 3,5-dichloro-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridine-8-carboxylate
CID 146234930
diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate
CID 54676787
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate?
The IUPAC name of ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate (CID 169250389) is ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate.
What is the SMILES notation for ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate?
The canonical SMILES for ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate is CC.CCOC(=O)c1c(Cl)nc(C)c(C)c1OCc1ccccc1.
What is the InChIKey of ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate?
The InChIKey is UFJYNVCJMZNOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3.C2H6/c1-4-21-17(20)14-15(11(2)12(3)19-16(14)18)22-10-13-8-6-5-7-9-13;1-2/h5-9H,4,10H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate?
ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate has a molecular weight of 349.86 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate is sourced from PubChem (CID 169250389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).