(2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate

C21H18ClNO3 — CID 143158192

IUPAC(2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate
SMILESCc1cccc(Cl)c1OC(=O)C(c1ccccc1)C(O)c1cccnc1
InChIInChI=1S/C21H18ClNO3/c1-14-7-5-11-17(22)20(14)26-21(25)18(15-8-3-2-4-9-15)19(24)16-10-6-12-23-13-16/h2-13,18-19,24H,1H3
InChIKeyOTFSOOVBSWSZSU-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.47
Rot. Bonds5

About (2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate

(2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate (PubChem CID 143158192) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is (2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name(2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate
PubChem CID143158192
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Name(2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate
SMILESCc1cccc(Cl)c1OC(=O)C(c1ccccc1)C(O)c1cccnc1
InChIInChI=1S/C21H18ClNO3/c1-14-7-5-11-17(22)20(14)26-21(25)18(15-8-3-2-4-9-15)19(24)16-10-6-12-23-13-16/h2-13,18-19,24H,1H3
InChIKeyOTFSOOVBSWSZSU-UHFFFAOYSA-N
XLogP4.47
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-6-methylphenyl) hydrogen carbonate
CID 155766617
(2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 12561810
N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 74240297
2-amino-2-phenyl-1-pyridin-3-ylethanol
CID 62720014
(2-chloro-3-methylphenyl)-pyridin-3-ylmethanol
CID 114980240
pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate
CID 174421603
methyl 3-(2-methylphenoxy)-2-pyridin-3-ylpropanoate
CID 117241320
3-amino-1-(2-chlorophenyl)-2-pyridin-3-ylpropan-1-ol
CID 80523261
methyl (2S)-2-hydroxy-2-pyridin-3-ylacetate;hydrochloride
CID 146049161
2-amino-3-pyridin-3-ylbutanoic acid
CID 83906430
3-oxo-2-pyridin-3-ylbutanamide
CID 166794153
(2,6-dichlorophenyl)-pyridin-3-ylmethanamine
CID 115799088

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate?
The IUPAC name of (2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate (CID 143158192) is (2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate.
What is the SMILES notation for (2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate?
The canonical SMILES for (2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate is Cc1cccc(Cl)c1OC(=O)C(c1ccccc1)C(O)c1cccnc1.
What is the InChIKey of (2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate?
The InChIKey is OTFSOOVBSWSZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c1-14-7-5-11-17(22)20(14)26-21(25)18(15-8-3-2-4-9-15)19(24)16-10-6-12-23-13-16/h2-13,18-19,24H,1H3.
What are the key properties of (2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate?
(2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate has a molecular weight of 367.83 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 143158192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).