1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate

C19H22ClNO2 — CID 23363543

IUPAC1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)c1ccccc1Cc1cnccc1Cl
InChIInChI=1S/C19H22ClNO2/c1-13(23-18(22)19(2,3)4)16-8-6-5-7-14(16)11-15-12-21-10-9-17(15)20/h5-10,12-13H,11H2,1-4H3
InChIKeyRIUGGAVGIIFCHK-UHFFFAOYSA-N
MW331.84 g/mol
LogP4.98
Rot. Bonds4

About 1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate

1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate (PubChem CID 23363543) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is 1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate
PubChem CID23363543
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Name1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)c1ccccc1Cc1cnccc1Cl
InChIInChI=1S/C19H22ClNO2/c1-13(23-18(22)19(2,3)4)16-8-6-5-7-14(16)11-15-12-21-10-9-17(15)20/h5-10,12-13H,11H2,1-4H3
InChIKeyRIUGGAVGIIFCHK-UHFFFAOYSA-N
XLogP4.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate (CID 23363543) is 1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate is CC(OC(=O)C(C)(C)C)c1ccccc1Cc1cnccc1Cl.
What is the InChIKey of 1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate?
The InChIKey is RIUGGAVGIIFCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2/c1-13(23-18(22)19(2,3)4)16-8-6-5-7-14(16)11-15-12-21-10-9-17(15)20/h5-10,12-13H,11H2,1-4H3.
What are the key properties of 1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate?
1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate has a molecular weight of 331.84 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chloro-3-pyridinyl)methyl]phenyl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 23363543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).