pyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate

C21H18ClNO4 — CID 21498253

IUPACpyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate
SMILESCC(Oc1ccccc1Oc1ccc(Cl)cc1)C(=O)OCc1cccnc1
InChIInChI=1S/C21H18ClNO4/c1-15(21(24)25-14-16-5-4-12-23-13-16)26-19-6-2-3-7-20(19)27-18-10-8-17(22)9-11-18/h2-13,15H,14H2,1H3
InChIKeyPNVJSWGUPADAKF-UHFFFAOYSA-N
MW383.83 g/mol
LogP5.04
Rot. Bonds7

About pyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate

pyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate (PubChem CID 21498253) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is pyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate
PubChem CID21498253
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Namepyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate
SMILESCC(Oc1ccccc1Oc1ccc(Cl)cc1)C(=O)OCc1cccnc1
InChIInChI=1S/C21H18ClNO4/c1-15(21(24)25-14-16-5-4-12-23-13-16)26-19-6-2-3-7-20(19)27-18-10-8-17(22)9-11-18/h2-13,15H,14H2,1H3
InChIKeyPNVJSWGUPADAKF-UHFFFAOYSA-N
XLogP5.04
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.83
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze pyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
(2S)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 800409
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
CID 70449179
pyridin-3-ylmethyl 4-methylpentanoate
CID 14009314
2-(2-chlorophenoxy)-N-(2-pyridin-3-ylethyl)propanamide
CID 46447544
(3-methoxyphenyl)methyl 2-(2,3-dichlorophenoxy)propanoate
CID 55684575
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172
3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
CID 13132208
(2R)-2-(2,4-dichlorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 881059
benzyl 2-(2-acetylphenoxy)propanoate
CID 82312028
pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate
CID 140969676

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate?
The IUPAC name of pyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate (CID 21498253) is pyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate.
What is the SMILES notation for pyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate?
The canonical SMILES for pyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate is CC(Oc1ccccc1Oc1ccc(Cl)cc1)C(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate?
The InChIKey is PNVJSWGUPADAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-15(21(24)25-14-16-5-4-12-23-13-16)26-19-6-2-3-7-20(19)27-18-10-8-17(22)9-11-18/h2-13,15H,14H2,1H3.
What are the key properties of pyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate?
pyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate has a molecular weight of 383.83 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 2-[2-(4-chlorophenoxy)phenoxy]propanoate is sourced from PubChem (CID 21498253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).