2-[[6-chloro-2-(4-fluorophenyl)-4-methyl-3-pyridinyl]oxymethyl]prop-2-enyl acetate

C18H17ClFNO3 — CID 156872474

IUPAC2-[[6-chloro-2-(4-fluorophenyl)-4-methyl-3-pyridinyl]oxymethyl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)COc1c(C)cc(Cl)nc1-c1ccc(F)cc1
InChIInChI=1S/C18H17ClFNO3/c1-11(9-23-13(3)22)10-24-18-12(2)8-16(19)21-17(18)14-4-6-15(20)7-5-14/h4-8H,1,9-10H2,2-3H3
InChIKeyCTVXQKQNCHFCHM-UHFFFAOYSA-N
MW349.79 g/mol
LogP4.35
Rot. Bonds6

About 2-[[6-chloro-2-(4-fluorophenyl)-4-methyl-3-pyridinyl]oxymethyl]prop-2-enyl acetate

2-[[6-chloro-2-(4-fluorophenyl)-4-methyl-3-pyridinyl]oxymethyl]prop-2-enyl acetate (PubChem CID 156872474) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is 2-[[6-chloro-2-(4-fluorophenyl)-4-methyl-3-pyridinyl]oxymethyl]prop-2-enyl acetate.

Molecular Properties

Compound Name2-[[6-chloro-2-(4-fluorophenyl)-4-methyl-3-pyridinyl]oxymethyl]prop-2-enyl acetate
PubChem CID156872474
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name2-[[6-chloro-2-(4-fluorophenyl)-4-methyl-3-pyridinyl]oxymethyl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)COc1c(C)cc(Cl)nc1-c1ccc(F)cc1
InChIInChI=1S/C18H17ClFNO3/c1-11(9-23-13(3)22)10-24-18-12(2)8-16(19)21-17(18)14-4-6-15(20)7-5-14/h4-8H,1,9-10H2,2-3H3
InChIKeyCTVXQKQNCHFCHM-UHFFFAOYSA-N
XLogP4.35
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-2-(4-fluorophenyl)-4-methyl-3-pyridinyl]oxymethyl]prop-2-enyl acetate?
The IUPAC name of 2-[[6-chloro-2-(4-fluorophenyl)-4-methyl-3-pyridinyl]oxymethyl]prop-2-enyl acetate (CID 156872474) is 2-[[6-chloro-2-(4-fluorophenyl)-4-methyl-3-pyridinyl]oxymethyl]prop-2-enyl acetate.
What is the SMILES notation for 2-[[6-chloro-2-(4-fluorophenyl)-4-methyl-3-pyridinyl]oxymethyl]prop-2-enyl acetate?
The canonical SMILES for 2-[[6-chloro-2-(4-fluorophenyl)-4-methyl-3-pyridinyl]oxymethyl]prop-2-enyl acetate is C=C(COC(C)=O)COc1c(C)cc(Cl)nc1-c1ccc(F)cc1.
What is the InChIKey of 2-[[6-chloro-2-(4-fluorophenyl)-4-methyl-3-pyridinyl]oxymethyl]prop-2-enyl acetate?
The InChIKey is CTVXQKQNCHFCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c1-11(9-23-13(3)22)10-24-18-12(2)8-16(19)21-17(18)14-4-6-15(20)7-5-14/h4-8H,1,9-10H2,2-3H3.
What are the key properties of 2-[[6-chloro-2-(4-fluorophenyl)-4-methyl-3-pyridinyl]oxymethyl]prop-2-enyl acetate?
2-[[6-chloro-2-(4-fluorophenyl)-4-methyl-3-pyridinyl]oxymethyl]prop-2-enyl acetate has a molecular weight of 349.79 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-2-(4-fluorophenyl)-4-methyl-3-pyridinyl]oxymethyl]prop-2-enyl acetate is sourced from PubChem (CID 156872474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).