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

C17H16ClNO3 — CID 87445343

IUPACmethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate
SMILESC=C(COc1cc(C)c(-c2ccccc2)nc1Cl)C(=O)OC
InChIInChI=1S/C17H16ClNO3/c1-11-9-14(22-10-12(2)17(20)21-3)16(18)19-15(11)13-7-5-4-6-8-13/h4-9H,2,10H2,1,3H3
InChIKeyFATLABAJMUCDIN-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.82
Rot. Bonds5

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

methyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate (PubChem CID 87445343) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is methyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate
PubChem CID87445343
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Namemethyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate
SMILESC=C(COc1cc(C)c(-c2ccccc2)nc1Cl)C(=O)OC
InChIInChI=1S/C17H16ClNO3/c1-11-9-14(22-10-12(2)17(20)21-3)16(18)19-15(11)13-7-5-4-6-8-13/h4-9H,2,10H2,1,3H3
InChIKeyFATLABAJMUCDIN-UHFFFAOYSA-N
XLogP3.82
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate (CID 87445343) is methyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate is C=C(COc1cc(C)c(-c2ccccc2)nc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate?
The InChIKey is FATLABAJMUCDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-11-9-14(22-10-12(2)17(20)21-3)16(18)19-15(11)13-7-5-4-6-8-13/h4-9H,2,10H2,1,3H3.
What are the key properties of methyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate?
methyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate has a molecular weight of 317.77 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-5-methyl-6-phenyl-3-pyridinyl)oxymethyl]prop-2-enoate is sourced from PubChem (CID 87445343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).