(5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate

C16H16ClNO2 — CID 145367175

IUPAC(5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate
SMILESCc1cc(C(=O)Oc2cncc(Cl)c2)ccc1C(C)C
InChIInChI=1S/C16H16ClNO2/c1-10(2)15-5-4-12(6-11(15)3)16(19)20-14-7-13(17)8-18-9-14/h4-10H,1-3H3
InChIKeyNQPUNYNYNWCUPL-UHFFFAOYSA-N
MW289.76 g/mol
LogP4.39
Rot. Bonds3

About (5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate

(5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate (PubChem CID 145367175) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate
PubChem CID145367175
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name(5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate
SMILESCc1cc(C(=O)Oc2cncc(Cl)c2)ccc1C(C)C
InChIInChI=1S/C16H16ClNO2/c1-10(2)15-5-4-12(6-11(15)3)16(19)20-14-7-13(17)8-18-9-14/h4-10H,1-3H3
InChIKeyNQPUNYNYNWCUPL-UHFFFAOYSA-N
XLogP4.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate?
The IUPAC name of (5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate (CID 145367175) is (5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate.
What is the SMILES notation for (5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate?
The canonical SMILES for (5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate is Cc1cc(C(=O)Oc2cncc(Cl)c2)ccc1C(C)C.
What is the InChIKey of (5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate?
The InChIKey is NQPUNYNYNWCUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-10(2)15-5-4-12(6-11(15)3)16(19)20-14-7-13(17)8-18-9-14/h4-10H,1-3H3.
What are the key properties of (5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate?
(5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate has a molecular weight of 289.76 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate is sourced from PubChem (CID 145367175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).