(3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one

C22H19BrClNO — CID 66666343

IUPAC(3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
SMILESCc1cc(C(=O)C[C@H](c2ccc(Br)cc2)c2ccc(Cl)cc2C)ccn1
InChIInChI=1S/C22H19BrClNO/c1-14-11-19(24)7-8-20(14)21(16-3-5-18(23)6-4-16)13-22(26)17-9-10-25-15(2)12-17/h3-12,21H,13H2,1-2H3/t21-/m1/s1
InChIKeyZFZIYDYLWAQRAV-OAQYLSRUSA-N
MW428.76 g/mol
LogP6.52
Rot. Bonds5

About (3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one

(3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one (PubChem CID 66666343) has the molecular formula C22H19BrClNO and a molecular weight of 428.76 g/mol. Its IUPAC name is (3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
PubChem CID66666343
Molecular FormulaC22H19BrClNO
Molecular Weight428.76 g/mol
Exact Mass427.03
IUPAC Name(3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
SMILESCc1cc(C(=O)C[C@H](c2ccc(Br)cc2)c2ccc(Cl)cc2C)ccn1
InChIInChI=1S/C22H19BrClNO/c1-14-11-19(24)7-8-20(14)21(16-3-5-18(23)6-4-16)13-22(26)17-9-10-25-15(2)12-17/h3-12,21H,13H2,1-2H3/t21-/m1/s1
InChIKeyZFZIYDYLWAQRAV-OAQYLSRUSA-N
XLogP6.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.76
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?
The IUPAC name of (3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one (CID 66666343) is (3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one.
What is the SMILES notation for (3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?
The canonical SMILES for (3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one is Cc1cc(C(=O)C[C@H](c2ccc(Br)cc2)c2ccc(Cl)cc2C)ccn1.
What is the InChIKey of (3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?
The InChIKey is ZFZIYDYLWAQRAV-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19BrClNO/c1-14-11-19(24)7-8-20(14)21(16-3-5-18(23)6-4-16)13-22(26)17-9-10-25-15(2)12-17/h3-12,21H,13H2,1-2H3/t21-/m1/s1.
What are the key properties of (3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?
(3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one has a molecular weight of 428.76 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one is sourced from PubChem (CID 66666343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).