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

C28H23Cl3N2O3 — CID 59261978

IUPAC1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone
SMILESO=C(C(O)c1c(O)ccc2ccccc12)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C28H23Cl3N2O3/c29-19-8-5-18(6-9-19)24-16-32(13-14-33(24)23-11-10-20(30)15-22(23)31)28(36)27(35)26-21-4-2-1-3-17(21)7-12-25(26)34/h1-12,15,24,27,34-35H,13-14,16H2
InChIKeyMTUPYVDEGGYTQI-UHFFFAOYSA-N
MW541.86 g/mol
LogP6.63
Rot. Bonds4

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

1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone (PubChem CID 59261978) has the molecular formula C28H23Cl3N2O3 and a molecular weight of 541.86 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone
PubChem CID59261978
Molecular FormulaC28H23Cl3N2O3
Molecular Weight541.86 g/mol
Exact Mass540.08
IUPAC Name1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone
SMILESO=C(C(O)c1c(O)ccc2ccccc12)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C28H23Cl3N2O3/c29-19-8-5-18(6-9-19)24-16-32(13-14-33(24)23-11-10-20(30)15-22(23)31)28(36)27(35)26-21-4-2-1-3-17(21)7-12-25(26)34/h1-12,15,24,27,34-35H,13-14,16H2
InChIKeyMTUPYVDEGGYTQI-UHFFFAOYSA-N
XLogP6.63
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.86
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone (CID 59261978) is 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone is O=C(C(O)c1c(O)ccc2ccccc12)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone?
The InChIKey is MTUPYVDEGGYTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3N2O3/c29-19-8-5-18(6-9-19)24-16-32(13-14-33(24)23-11-10-20(30)15-22(23)31)28(36)27(35)26-21-4-2-1-3-17(21)7-12-25(26)34/h1-12,15,24,27,34-35H,13-14,16H2.
What are the key properties of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone?
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone has a molecular weight of 541.86 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(2-hydroxynaphthalen-1-yl)ethanone is sourced from PubChem (CID 59261978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).