1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one

C28H27ClN2O6 — CID 23116518

IUPAC1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one
SMILESCCc1c(O)cc(O)c(C(=O)c2ccc(OC)cc2)c1CC(=O)N1CCN(c2cccc(Cl)c2)C(=O)C1
InChIInChI=1S/C28H27ClN2O6/c1-3-21-22(27(24(33)15-23(21)32)28(36)17-7-9-20(37-2)10-8-17)14-25(34)30-11-12-31(26(35)16-30)19-6-4-5-18(29)13-19/h4-10,13,15,32-33H,3,11-12,14,16H2,1-2H3
InChIKeyLLBLKEFIRQDSPY-UHFFFAOYSA-N
MW522.99 g/mol
LogP3.97
Rot. Bonds7

About 1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one

1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one (PubChem CID 23116518) has the molecular formula C28H27ClN2O6 and a molecular weight of 522.99 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one
PubChem CID23116518
Molecular FormulaC28H27ClN2O6
Molecular Weight522.99 g/mol
Exact Mass522.16
IUPAC Name1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one
SMILESCCc1c(O)cc(O)c(C(=O)c2ccc(OC)cc2)c1CC(=O)N1CCN(c2cccc(Cl)c2)C(=O)C1
InChIInChI=1S/C28H27ClN2O6/c1-3-21-22(27(24(33)15-23(21)32)28(36)17-7-9-20(37-2)10-8-17)14-25(34)30-11-12-31(26(35)16-30)19-6-4-5-18(29)13-19/h4-10,13,15,32-33H,3,11-12,14,16H2,1-2H3
InChIKeyLLBLKEFIRQDSPY-UHFFFAOYSA-N
XLogP3.97
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one with MolForge

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Related Compounds

2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 23116449
2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone
CID 11996535
4-[2-(3-chlorophenyl)acetyl]-1-phenylpiperazin-2-one
CID 110708429
4-[2-(3-methoxyphenyl)acetyl]-1-phenylpiperazin-2-one
CID 110708431
1-(3-chlorophenyl)-4-(2-hydroxynaphthalene-1-carbonyl)piperazin-2-one
CID 70711142
4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one
CID 110867159
1-(3-methoxyphenyl)-4-[(3R)-3-phenylbutanoyl]piperazin-2-one
CID 96577420
1-(3-methoxyphenyl)-4-(4-pyrazol-1-ylbutanoyl)piperazin-2-one
CID 118765217
4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile
CID 70735758
1-(3-methoxyphenyl)-4-[2-[[(2R)-oxan-2-yl]methoxy]acetyl]piperazin-2-one
CID 96572161
1-(3-chlorophenyl)-4-[4-[2-hydroxyethyl(methyl)amino]benzoyl]piperazin-2-one
CID 70720509
4-[2-(3-methoxy-2-oxo-1-pyridinyl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one
CID 72901150

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one?
The IUPAC name of 1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one (CID 23116518) is 1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one is CCc1c(O)cc(O)c(C(=O)c2ccc(OC)cc2)c1CC(=O)N1CCN(c2cccc(Cl)c2)C(=O)C1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one?
The InChIKey is LLBLKEFIRQDSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O6/c1-3-21-22(27(24(33)15-23(21)32)28(36)17-7-9-20(37-2)10-8-17)14-25(34)30-11-12-31(26(35)16-30)19-6-4-5-18(29)13-19/h4-10,13,15,32-33H,3,11-12,14,16H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one?
1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one has a molecular weight of 522.99 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one is sourced from PubChem (CID 23116518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).