(5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate

C16H15BrClNO2 — CID 174724919

IUPAC(5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate
SMILESCC(C(=O)Oc1cncc(Br)c1)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C16H15BrClNO2/c1-10(12-3-5-14(18)6-4-12)11(2)16(20)21-15-7-13(17)8-19-9-15/h3-11H,1-2H3
InChIKeySNBZWKSVFQRPGK-UHFFFAOYSA-N
MW368.66 g/mol
LogP4.84
Rot. Bonds4

About (5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate

(5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate (PubChem CID 174724919) has the molecular formula C16H15BrClNO2 and a molecular weight of 368.66 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate
PubChem CID174724919
Molecular FormulaC16H15BrClNO2
Molecular Weight368.66 g/mol
Exact Mass367.00
IUPAC Name(5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate
SMILESCC(C(=O)Oc1cncc(Br)c1)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C16H15BrClNO2/c1-10(12-3-5-14(18)6-4-12)11(2)16(20)21-15-7-13(17)8-19-9-15/h3-11H,1-2H3
InChIKeySNBZWKSVFQRPGK-UHFFFAOYSA-N
XLogP4.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.66
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-3-pyridinyl) 4-chlorobenzoate
CID 177378888
2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetamide
CID 90041202
pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate
CID 174421603
methyl (2S)-2-[(5-bromo-3-pyridinyl)oxy]propanoate
CID 103338044
3-bromo-5-[(1R)-1-(2,6-dichlorophenyl)ethoxy]pyridine
CID 141396943
(2R)-1-[(5-bromo-3-pyridinyl)oxy]propan-2-ol
CID 106933138
(2S)-1-[(5-bromo-3-pyridinyl)oxy]propan-2-ol
CID 106933139
(1R)-1-[4-[(5-bromo-3-pyridinyl)oxy]-3-fluorophenyl]ethanamine
CID 78962755
2-(5-bromo-3-pyridinyl)-1-(4-chlorophenyl)ethanol
CID 104799790
2-(5-bromo-3-pyridinyl)-1-(4-chlorophenyl)ethanamine
CID 104801052
2-[(5-bromo-3-pyridinyl)oxy]-4-chloroaniline
CID 115469300
2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-methylbutanamide
CID 118104941

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate?
The IUPAC name of (5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate (CID 174724919) is (5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate.
What is the SMILES notation for (5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate?
The canonical SMILES for (5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate is CC(C(=O)Oc1cncc(Br)c1)C(C)c1ccc(Cl)cc1.
What is the InChIKey of (5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate?
The InChIKey is SNBZWKSVFQRPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO2/c1-10(12-3-5-14(18)6-4-12)11(2)16(20)21-15-7-13(17)8-19-9-15/h3-11H,1-2H3.
What are the key properties of (5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate?
(5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate has a molecular weight of 368.66 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate is sourced from PubChem (CID 174724919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).