ethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate

C20H22ClNO5 — CID 89102824

IUPACethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1cc(COOCC)c(-c2ccccc2)nc1Cl
InChIInChI=1S/C20H22ClNO5/c1-4-25-20(24)13(3)18(23)16-11-15(12-27-26-5-2)17(22-19(16)21)14-9-7-6-8-10-14/h6-11,18,23H,3-5,12H2,1-2H3
InChIKeyNBRXHECWOYOHJU-UHFFFAOYSA-N
MW391.85 g/mol
LogP4.02
Rot. Bonds9

About ethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate

ethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate (PubChem CID 89102824) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is ethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate
PubChem CID89102824
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Nameethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1cc(COOCC)c(-c2ccccc2)nc1Cl
InChIInChI=1S/C20H22ClNO5/c1-4-25-20(24)13(3)18(23)16-11-15(12-27-26-5-2)17(22-19(16)21)14-9-7-6-8-10-14/h6-11,18,23H,3-5,12H2,1-2H3
InChIKeyNBRXHECWOYOHJU-UHFFFAOYSA-N
XLogP4.02
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932
ethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate
CID 87445391
ethyl 2-[hydroxy(pyridin-2-yl)methyl]prop-2-enoate
CID 15812390
ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate
CID 43186393
ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate
CID 118722954
ethyl 2-[furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 10750378
ethyl 2-[(R)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 135054134
chlorobenzene;diethyl 2-methylidenepropanedioate
CID 174760739
ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate
CID 43186432
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl (3R,4S)-4-hydroxy-2-methylidene-3,4-diphenylbutanoate
CID 122190267

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate (CID 89102824) is ethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate is C=C(C(=O)OCC)C(O)c1cc(COOCC)c(-c2ccccc2)nc1Cl.
What is the InChIKey of ethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate?
The InChIKey is NBRXHECWOYOHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-4-25-20(24)13(3)18(23)16-11-15(12-27-26-5-2)17(22-19(16)21)14-9-7-6-8-10-14/h6-11,18,23H,3-5,12H2,1-2H3.
What are the key properties of ethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate?
ethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate has a molecular weight of 391.85 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 89102824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).