[4-[4-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-methylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone

C25H29ClN2O4 — CID 44571109

IUPAC[4-[4-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-methylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)ccc1CC(O)c1cccc(Cl)c1
InChIInChI=1S/C25H29ClN2O4/c1-17-14-20(8-7-18(17)16-22(29)19-4-2-5-21(26)15-19)24(30)27-9-11-28(12-10-27)25(31)23-6-3-13-32-23/h2,4-5,7-8,14-15,22-23,29H,3,6,9-13,16H2,1H3
InChIKeyFPYYVLYXWQZJPB-UHFFFAOYSA-N
MW456.97 g/mol
LogP3.39
Rot. Bonds5

About [4-[4-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-methylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[4-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-methylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 44571109) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is [4-[4-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-methylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-methylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID44571109
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name[4-[4-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-methylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)ccc1CC(O)c1cccc(Cl)c1
InChIInChI=1S/C25H29ClN2O4/c1-17-14-20(8-7-18(17)16-22(29)19-4-2-5-21(26)15-19)24(30)27-9-11-28(12-10-27)25(31)23-6-3-13-32-23/h2,4-5,7-8,14-15,22-23,29H,3,6,9-13,16H2,1H3
InChIKeyFPYYVLYXWQZJPB-UHFFFAOYSA-N
XLogP3.39
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-methylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[4-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-methylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 44571109) is [4-[4-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-methylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[4-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-methylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[4-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-methylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone is Cc1cc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)ccc1CC(O)c1cccc(Cl)c1.
What is the InChIKey of [4-[4-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-methylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is FPYYVLYXWQZJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-17-14-20(8-7-18(17)16-22(29)19-4-2-5-21(26)15-19)24(30)27-9-11-28(12-10-27)25(31)23-6-3-13-32-23/h2,4-5,7-8,14-15,22-23,29H,3,6,9-13,16H2,1H3.
What are the key properties of [4-[4-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-methylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[4-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-methylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 456.97 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-methylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 44571109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).