2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione

C24H25ClO6 — CID 54771878

IUPAC2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc(C(=O)CC(c2ccc(Cl)cc2)C2(OO)C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C24H25ClO6/c1-23(2)13-21(27)24(31-29,22(28)14-23)19(15-4-8-17(25)9-5-15)12-20(26)16-6-10-18(30-3)11-7-16/h4-11,19,29H,12-14H2,1-3H3
InChIKeyDEBLNKCXIGYMRZ-UHFFFAOYSA-N
MW444.91 g/mol
LogP4.89
Rot. Bonds7

About 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione

2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 54771878) has the molecular formula C24H25ClO6 and a molecular weight of 444.91 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione
PubChem CID54771878
Molecular FormulaC24H25ClO6
Molecular Weight444.91 g/mol
Exact Mass444.13
IUPAC Name2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc(C(=O)CC(c2ccc(Cl)cc2)C2(OO)C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C24H25ClO6/c1-23(2)13-21(27)24(31-29,22(28)14-23)19(15-4-8-17(25)9-5-15)12-20(26)16-6-10-18(30-3)11-7-16/h4-11,19,29H,12-14H2,1-3H3
InChIKeyDEBLNKCXIGYMRZ-UHFFFAOYSA-N
XLogP4.89
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.91
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
(3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one
CID 101470095
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one
CID 54771427
3-(4-chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 2947012
(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222887
(3R)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222888
(3S)-1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-methoxyphenyl)propan-1-one
CID 100817165
(3R)-3-(4-chloroanilino)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 7290250
2-bromo-1-(4-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 59486536
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one
CID 1183330

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione (CID 54771878) is 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione is COc1ccc(C(=O)CC(c2ccc(Cl)cc2)C2(OO)C(=O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is DEBLNKCXIGYMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClO6/c1-23(2)13-21(27)24(31-29,22(28)14-23)19(15-4-8-17(25)9-5-15)12-20(26)16-6-10-18(30-3)11-7-16/h4-11,19,29H,12-14H2,1-3H3.
What are the key properties of 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione?
2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 444.91 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 54771878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).