1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone

C24H21Cl3N2O3 — CID 59261740

IUPAC1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone
SMILESO=C(C(O)c1cccc(O)c1)N1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H21Cl3N2O3/c25-17-6-4-15(5-7-17)22-14-28(24(32)23(31)16-2-1-3-19(30)12-16)10-11-29(22)21-9-8-18(26)13-20(21)27/h1-9,12-13,22-23,30-31H,10-11,14H2/t22-,23?/m0/s1
InChIKeyLTRAPOAXHMLDRG-NQCNTLBGSA-N
MW491.80 g/mol
LogP5.48
Rot. Bonds4

About 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone

1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone (PubChem CID 59261740) has the molecular formula C24H21Cl3N2O3 and a molecular weight of 491.80 g/mol. Its IUPAC name is 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone
PubChem CID59261740
Molecular FormulaC24H21Cl3N2O3
Molecular Weight491.80 g/mol
Exact Mass490.06
IUPAC Name1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone
SMILESO=C(C(O)c1cccc(O)c1)N1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H21Cl3N2O3/c25-17-6-4-15(5-7-17)22-14-28(24(32)23(31)16-2-1-3-19(30)12-16)10-11-29(22)21-9-8-18(26)13-20(21)27/h1-9,12-13,22-23,30-31H,10-11,14H2/t22-,23?/m0/s1
InChIKeyLTRAPOAXHMLDRG-NQCNTLBGSA-N
XLogP5.48
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.80
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone?
The IUPAC name of 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone (CID 59261740) is 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone is O=C(C(O)c1cccc(O)c1)N1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone?
The InChIKey is LTRAPOAXHMLDRG-NQCNTLBGSA-N. The full InChI is InChI=1S/C24H21Cl3N2O3/c25-17-6-4-15(5-7-17)22-14-28(24(32)23(31)16-2-1-3-19(30)12-16)10-11-29(22)21-9-8-18(26)13-20(21)27/h1-9,12-13,22-23,30-31H,10-11,14H2/t22-,23?/m0/s1.
What are the key properties of 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone?
1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone has a molecular weight of 491.80 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(3-hydroxyphenyl)ethanone is sourced from PubChem (CID 59261740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).