ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate

C20H22ClNO4 — CID 169250461

IUPACethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate
SMILESCCO/C=C\c1c(C)nc(Cl)c(C(=O)OCC)c1OCc1ccccc1
InChIInChI=1S/C20H22ClNO4/c1-4-24-12-11-16-14(3)22-19(21)17(20(23)25-5-2)18(16)26-13-15-9-7-6-8-10-15/h6-12H,4-5,13H2,1-3H3/b12-11-
InChIKeyPTONNJQTUIPGQD-QXMHVHEDSA-N
MW375.85 g/mol
LogP4.81
Rot. Bonds8

About ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate

ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate (PubChem CID 169250461) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate
PubChem CID169250461
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Nameethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate
SMILESCCO/C=C\c1c(C)nc(Cl)c(C(=O)OCC)c1OCc1ccccc1
InChIInChI=1S/C20H22ClNO4/c1-4-24-12-11-16-14(3)22-19(21)17(20(23)25-5-2)18(16)26-13-15-9-7-6-8-10-15/h6-12H,4-5,13H2,1-3H3/b12-11-
InChIKeyPTONNJQTUIPGQD-QXMHVHEDSA-N
XLogP4.81
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250389
ethyl 2-chloro-6-methyl-5-(2-oxoethyl)-4-phenylmethoxypyridine-3-carboxylate
CID 169250770
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 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 58208939
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid
CID 69001184
ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate
CID 175092016
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate (CID 169250461) is ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate is CCO/C=C\c1c(C)nc(Cl)c(C(=O)OCC)c1OCc1ccccc1.
What is the InChIKey of ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate?
The InChIKey is PTONNJQTUIPGQD-QXMHVHEDSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-4-24-12-11-16-14(3)22-19(21)17(20(23)25-5-2)18(16)26-13-15-9-7-6-8-10-15/h6-12H,4-5,13H2,1-3H3/b12-11-.
What are the key properties of ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate?
ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate has a molecular weight of 375.85 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate is sourced from PubChem (CID 169250461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).