(6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate

C17H18ClNO4 — CID 55546324

IUPAC(6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)OCc2ccc(Cl)nc2)c1OC
InChIInChI=1S/C17H18ClNO4/c1-21-14-5-3-4-13(17(14)22-2)7-9-16(20)23-11-12-6-8-15(18)19-10-12/h3-6,8,10H,7,9,11H2,1-2H3
InChIKeyDGSZMNWDGFEMIV-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.43
Rot. Bonds7

About (6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate

(6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate (PubChem CID 55546324) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate
PubChem CID55546324
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name(6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)OCc2ccc(Cl)nc2)c1OC
InChIInChI=1S/C17H18ClNO4/c1-21-14-5-3-4-13(17(14)22-2)7-9-16(20)23-11-12-6-8-15(18)19-10-12/h3-6,8,10H,7,9,11H2,1-2H3
InChIKeyDGSZMNWDGFEMIV-UHFFFAOYSA-N
XLogP3.43
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)methyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55368923
[3-(trifluoromethyl)phenyl]methyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55368745
2-hydroxyethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55563336
2-phenylethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 66702130
(6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate
CID 60562428
(6-chloro-3-pyridinyl)methyl 2-hydroxy-3-methoxybenzoate
CID 31916473
(3-methyl-1,2-oxazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55445109
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55368657
[2-(4-ethoxyphenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55368789
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55556224
(6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 30601058
1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride
CID 67393300

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate (CID 55546324) is (6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate is COc1cccc(CCC(=O)OCc2ccc(Cl)nc2)c1OC.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate?
The InChIKey is DGSZMNWDGFEMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-21-14-5-3-4-13(17(14)22-2)7-9-16(20)23-11-12-6-8-15(18)19-10-12/h3-6,8,10H,7,9,11H2,1-2H3.
What are the key properties of (6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate?
(6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate has a molecular weight of 335.79 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 3-(2,3-dimethoxyphenyl)propanoate is sourced from PubChem (CID 55546324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).