propan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate

C21H24Cl2O3 — CID 66552259

IUPACpropan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate
SMILESCC(C)OC(=O)C(C)C[C@H](c1cccc(Cl)c1)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2O3/c1-13(2)26-21(25)14(3)11-19(16-5-4-6-18(23)12-16)20(24)15-7-9-17(22)10-8-15/h4-10,12-14,19-20,24H,11H2,1-3H3/t14?,19-,20+/m1/s1
InChIKeySWMZVAYYFXQTPO-LCMMRXEZSA-N
MW395.33 g/mol
LogP5.79
Rot. Bonds7

About propan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate

propan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate (PubChem CID 66552259) has the molecular formula C21H24Cl2O3 and a molecular weight of 395.33 g/mol. Its IUPAC name is propan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate
PubChem CID66552259
Molecular FormulaC21H24Cl2O3
Molecular Weight395.33 g/mol
Exact Mass394.11
IUPAC Namepropan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate
SMILESCC(C)OC(=O)C(C)C[C@H](c1cccc(Cl)c1)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2O3/c1-13(2)26-21(25)14(3)11-19(16-5-4-6-18(23)12-16)20(24)15-7-9-17(22)10-8-15/h4-10,12-14,19-20,24H,11H2,1-3H3/t14?,19-,20+/m1/s1
InChIKeySWMZVAYYFXQTPO-LCMMRXEZSA-N
XLogP5.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.33
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze propan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate with MolForge

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Related Compounds

Chloropropylate
CID 22094
lithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate
CID 25178372
(3-alpha,4-beta,6-alpha)-Tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-2H-pyran-2-one
CID 100079
2H-Pyran-2-one, tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-, (3-alpha,4-alpha,6-alpha)-
CID 3058346
2H-Pyran-2-one, tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-, (3-alpha,4-alpha,6-beta)-
CID 3058347
Benzenepropanoic acid, 4-chloro-beta-(2-hydroxypropyl)-alpha-phenyl-, monosodium salt
CID 23669866
Lomevactone
CID 11758301
4-{(1R)-1-[(R)-(4-Chlorophenyl)(hydroxy)methyl]butyl}benzoic acid
CID 58468270
(4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoic acid
CID 58573684
(3S,5R,6R)-3-allyl-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyltetrahydro-2H-pyran-2-one
CID 58573721
(5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one
CID 58573734
(3S,6R)-4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one
CID 333064

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate?
The IUPAC name of propan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate (CID 66552259) is propan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate.
What is the SMILES notation for propan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate?
The canonical SMILES for propan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate is CC(C)OC(=O)C(C)C[C@H](c1cccc(Cl)c1)[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate?
The InChIKey is SWMZVAYYFXQTPO-LCMMRXEZSA-N. The full InChI is InChI=1S/C21H24Cl2O3/c1-13(2)26-21(25)14(3)11-19(16-5-4-6-18(23)12-16)20(24)15-7-9-17(22)10-8-15/h4-10,12-14,19-20,24H,11H2,1-3H3/t14?,19-,20+/m1/s1.
What are the key properties of propan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate?
propan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate has a molecular weight of 395.33 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate is sourced from PubChem (CID 66552259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).