pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate

C16H16ClNO2 — CID 174421603

IUPACpyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)Oc1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO2/c1-11(2)15(12-5-7-13(17)8-6-12)16(19)20-14-4-3-9-18-10-14/h3-11,15H,1-2H3
InChIKeyHGNFZHHOFPDWSZ-UHFFFAOYSA-N
MW289.76 g/mol
LogP4.08
Rot. Bonds4

About pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate

pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 174421603) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Namepyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID174421603
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Namepyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)Oc1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO2/c1-11(2)15(12-5-7-13(17)8-6-12)16(19)20-14-4-3-9-18-10-14/h3-11,15H,1-2H3
InChIKeyHGNFZHHOFPDWSZ-UHFFFAOYSA-N
XLogP4.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-3-methyl-N-pyridin-3-ylbutanamide
CID 46226142
[(1R)-1-(4-chlorophenyl)-2-methylpropyl] pyridine-3-carboxylate
CID 76958497
[4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7931102
[phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 18697533
2-(4-chlorophenyl)-3-methyl-N-pyrazin-2-ylbutanamide
CID 46226160
(2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7920913
2-(4-chlorophenyl)-3-methylbutanethioic S-acid
CID 12774585
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
(5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate
CID 174724919
pyridin-3-yl N-(2,5-dichlorophenyl)carbamate
CID 4143685
lithium 2-(4-chlorophenyl)-3-methylbutanoate
CID 139900387
butane;pyridin-3-yl carbamate
CID 69137647

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate (CID 174421603) is pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate is CC(C)C(C(=O)Oc1cccnc1)c1ccc(Cl)cc1.
What is the InChIKey of pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is HGNFZHHOFPDWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-11(2)15(12-5-7-13(17)8-6-12)16(19)20-14-4-3-9-18-10-14/h3-11,15H,1-2H3.
What are the key properties of pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate?
pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 289.76 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 174421603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).