ethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate

C18H18ClNO3 — CID 87445391

IUPACethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate
SMILESC=C(COc1cc(C)c(-c2ccccc2)nc1Cl)C(=O)OCC
InChIInChI=1S/C18H18ClNO3/c1-4-22-18(21)13(3)11-23-15-10-12(2)16(20-17(15)19)14-8-6-5-7-9-14/h5-10H,3-4,11H2,1-2H3
InChIKeyORRUARYZRSQMMV-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.21
Rot. Bonds6

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

ethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate (PubChem CID 87445391) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate
PubChem CID87445391
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Nameethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate
SMILESC=C(COc1cc(C)c(-c2ccccc2)nc1Cl)C(=O)OCC
InChIInChI=1S/C18H18ClNO3/c1-4-22-18(21)13(3)11-23-15-10-12(2)16(20-17(15)19)14-8-6-5-7-9-14/h5-10H,3-4,11H2,1-2H3
InChIKeyORRUARYZRSQMMV-UHFFFAOYSA-N
XLogP4.21
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate
CID 87445343
ethyl 2-(quinolin-7-yloxymethyl)prop-2-enoate
CID 107313075
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
chlorobenzene;diethyl 2-methylidenepropanedioate
CID 174760739
ethyl 2-[[2-chloro-5-(ethylperoxymethyl)-6-phenyl-3-pyridinyl]-hydroxymethyl]prop-2-enoate
CID 89102824
ethyl 5-methyl-6-phenyl-2-propan-2-ylpyridine-3-carboxylate
CID 116533372
ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate
CID 10614988
ethyl 2-[(3-fluoro-4-methylphenoxy)methyl]prop-2-enoate
CID 107168373
2-chloro-5-methyl-6-(4-methylphenyl)pyridine-3-carboxylic acid
CID 82121831
4-(1-ethoxyethenyl)-2-phenylpyridine
CID 141200949
ethyl 2-diazo-2-(5-phenyl-2-pyridin-2-ylphenyl)acetate
CID 142738029
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate (CID 87445391) is ethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate is C=C(COc1cc(C)c(-c2ccccc2)nc1Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate?
The InChIKey is ORRUARYZRSQMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-4-22-18(21)13(3)11-23-15-10-12(2)16(20-17(15)19)14-8-6-5-7-9-14/h5-10H,3-4,11H2,1-2H3.
What are the key properties of ethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate?
ethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate has a molecular weight of 331.80 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate is sourced from PubChem (CID 87445391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).