methyl 3-(2-ethoxy-4-pyridinyl)-5-fluoro-2-prop-2-enylbenzoate

C18H18FNO3 — CID 155464086

IUPACmethyl 3-(2-ethoxy-4-pyridinyl)-5-fluoro-2-prop-2-enylbenzoate
SMILESC=CCc1c(C(=O)OC)cc(F)cc1-c1ccnc(OCC)c1
InChIInChI=1S/C18H18FNO3/c1-4-6-14-15(10-13(19)11-16(14)18(21)22-3)12-7-8-20-17(9-12)23-5-2/h4,7-11H,1,5-6H2,2-3H3
InChIKeyLTNACOIBFHEWPN-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.80
Rot. Bonds6

About methyl 3-(2-ethoxy-4-pyridinyl)-5-fluoro-2-prop-2-enylbenzoate

methyl 3-(2-ethoxy-4-pyridinyl)-5-fluoro-2-prop-2-enylbenzoate (PubChem CID 155464086) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is methyl 3-(2-ethoxy-4-pyridinyl)-5-fluoro-2-prop-2-enylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2-ethoxy-4-pyridinyl)-5-fluoro-2-prop-2-enylbenzoate
PubChem CID155464086
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Namemethyl 3-(2-ethoxy-4-pyridinyl)-5-fluoro-2-prop-2-enylbenzoate
SMILESC=CCc1c(C(=O)OC)cc(F)cc1-c1ccnc(OCC)c1
InChIInChI=1S/C18H18FNO3/c1-4-6-14-15(10-13(19)11-16(14)18(21)22-3)12-7-8-20-17(9-12)23-5-2/h4,7-11H,1,5-6H2,2-3H3
InChIKeyLTNACOIBFHEWPN-UHFFFAOYSA-N
XLogP3.80
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethoxy-4-pyridinyl)-5-fluoro-2-prop-2-enylbenzoate?
The IUPAC name of methyl 3-(2-ethoxy-4-pyridinyl)-5-fluoro-2-prop-2-enylbenzoate (CID 155464086) is methyl 3-(2-ethoxy-4-pyridinyl)-5-fluoro-2-prop-2-enylbenzoate.
What is the SMILES notation for methyl 3-(2-ethoxy-4-pyridinyl)-5-fluoro-2-prop-2-enylbenzoate?
The canonical SMILES for methyl 3-(2-ethoxy-4-pyridinyl)-5-fluoro-2-prop-2-enylbenzoate is C=CCc1c(C(=O)OC)cc(F)cc1-c1ccnc(OCC)c1.
What is the InChIKey of methyl 3-(2-ethoxy-4-pyridinyl)-5-fluoro-2-prop-2-enylbenzoate?
The InChIKey is LTNACOIBFHEWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-4-6-14-15(10-13(19)11-16(14)18(21)22-3)12-7-8-20-17(9-12)23-5-2/h4,7-11H,1,5-6H2,2-3H3.
What are the key properties of methyl 3-(2-ethoxy-4-pyridinyl)-5-fluoro-2-prop-2-enylbenzoate?
methyl 3-(2-ethoxy-4-pyridinyl)-5-fluoro-2-prop-2-enylbenzoate has a molecular weight of 315.34 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethoxy-4-pyridinyl)-5-fluoro-2-prop-2-enylbenzoate is sourced from PubChem (CID 155464086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).