pyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate

C17H17NO4 — CID 78829849

IUPACpyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCc2cccnc2)cc1OC
InChIInChI=1S/C17H17NO4/c1-3-9-21-15-7-6-14(10-16(15)20-2)17(19)22-12-13-5-4-8-18-11-13/h3-8,10-11H,1,9,12H2,2H3
InChIKeyVPZYFGYRNBGTSZ-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.01
Rot. Bonds7

About pyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate

pyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate (PubChem CID 78829849) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is pyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate
PubChem CID78829849
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namepyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCc2cccnc2)cc1OC
InChIInChI=1S/C17H17NO4/c1-3-9-21-15-7-6-14(10-16(15)20-2)17(19)22-12-13-5-4-8-18-11-13/h3-8,10-11H,1,9,12H2,2H3
InChIKeyVPZYFGYRNBGTSZ-UHFFFAOYSA-N
XLogP3.01
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 3-methoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682612
3-methoxy-4-prop-2-enoxy-N-(pyridin-3-ylmethyl)benzamide
CID 24538483
ethyl 4-methoxy-3-(pyridin-3-ylmethoxy)benzoate
CID 91682546
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 18123440
ethyl 3-ethoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682643
N'-hydroxy-3-methoxy-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 24706507
4-ethoxy-N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3-methoxybenzohydrazide
CID 30837646
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3,4-dimethoxybenzohydrazide
CID 55576480
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631
[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methanol
CID 28562159
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-prop-2-enoxybenzoate
CID 55460240
pyridin-3-ylmethyl 3-(methylcarbamoyl)benzoate
CID 75482196

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate?
The IUPAC name of pyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate (CID 78829849) is pyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate.
What is the SMILES notation for pyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate?
The canonical SMILES for pyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)OCc2cccnc2)cc1OC.
What is the InChIKey of pyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate?
The InChIKey is VPZYFGYRNBGTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-3-9-21-15-7-6-14(10-16(15)20-2)17(19)22-12-13-5-4-8-18-11-13/h3-8,10-11H,1,9,12H2,2H3.
What are the key properties of pyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate?
pyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate has a molecular weight of 299.33 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate is sourced from PubChem (CID 78829849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).