2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate

C28H34N2O8 — CID 70523101

IUPAC2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate
SMILESCC(=O)c1cccc(C(=O)OCC(C)N2CCN(C(C)COC(=O)c3cccc(C(C)=O)c3O)CC2)c1O
InChIInChI=1S/C28H34N2O8/c1-17(15-37-27(35)23-9-5-7-21(19(3)31)25(23)33)29-11-13-30(14-12-29)18(2)16-38-28(36)24-10-6-8-22(20(4)32)26(24)34/h5-10,17-18,33-34H,11-16H2,1-4H3
InChIKeyHKMIKCXBSOXOOG-UHFFFAOYSA-N
MW526.59 g/mol
LogP2.91
Rot. Bonds10

About 2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate

2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate (PubChem CID 70523101) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate.

Molecular Properties

Compound Name2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate
PubChem CID70523101
Molecular FormulaC28H34N2O8
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC Name2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate
SMILESCC(=O)c1cccc(C(=O)OCC(C)N2CCN(C(C)COC(=O)c3cccc(C(C)=O)c3O)CC2)c1O
InChIInChI=1S/C28H34N2O8/c1-17(15-37-27(35)23-9-5-7-21(19(3)31)25(23)33)29-11-13-30(14-12-29)18(2)16-38-28(36)24-10-6-8-22(20(4)32)26(24)34/h5-10,17-18,33-34H,11-16H2,1-4H3
InChIKeyHKMIKCXBSOXOOG-UHFFFAOYSA-N
XLogP2.91
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate with MolForge

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Related Compounds

1-aminoethyl 3-acetyl-2-hydroxybenzoate
CID 68765153
(4-butan-2-ylpiperazin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344300
1-(3-aminooxy-2-hydroxyphenyl)ethanone
CID 174471693
potassium;3-acetyl-2-hydroxybenzoate;dihydrate
CID 67923270
2-(2-acetyloxypropoxycarbonyl)benzoic acid
CID 139316489
prop-2-enyl 2-hydroxy-3-methoxybenzoate
CID 142667265
2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950
2,3-dihydroxy-N-(2-piperidin-1-ylpropyl)benzamide
CID 114344224
2,3-dihydroxy-N-(2-methylpropoxy)benzamide
CID 114344886
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 67076238
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate?
The IUPAC name of 2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate (CID 70523101) is 2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate.
What is the SMILES notation for 2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate?
The canonical SMILES for 2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate is CC(=O)c1cccc(C(=O)OCC(C)N2CCN(C(C)COC(=O)c3cccc(C(C)=O)c3O)CC2)c1O.
What is the InChIKey of 2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate?
The InChIKey is HKMIKCXBSOXOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O8/c1-17(15-37-27(35)23-9-5-7-21(19(3)31)25(23)33)29-11-13-30(14-12-29)18(2)16-38-28(36)24-10-6-8-22(20(4)32)26(24)34/h5-10,17-18,33-34H,11-16H2,1-4H3.
What are the key properties of 2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate?
2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate has a molecular weight of 526.59 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate is sourced from PubChem (CID 70523101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).