methyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate

C23H27ClO3 — CID 21304702

IUPACmethyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate
SMILESCOC(=O)CC(C)(C)CC(=O)Cc1c(C)cc(-c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C23H27ClO3/c1-15-10-18(17-6-8-19(24)9-7-17)11-16(2)21(15)12-20(25)13-23(3,4)14-22(26)27-5/h6-11H,12-14H2,1-5H3
InChIKeyQHHWNBDCCUAXQK-UHFFFAOYSA-N
MW386.92 g/mol
LogP5.71
Rot. Bonds7

About methyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate

methyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate (PubChem CID 21304702) has the molecular formula C23H27ClO3 and a molecular weight of 386.92 g/mol. Its IUPAC name is methyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate
PubChem CID21304702
Molecular FormulaC23H27ClO3
Molecular Weight386.92 g/mol
Exact Mass386.16
IUPAC Namemethyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate
SMILESCOC(=O)CC(C)(C)CC(=O)Cc1c(C)cc(-c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C23H27ClO3/c1-15-10-18(17-6-8-19(24)9-7-17)11-16(2)21(15)12-20(25)13-23(3,4)14-22(26)27-5/h6-11H,12-14H2,1-5H3
InChIKeyQHHWNBDCCUAXQK-UHFFFAOYSA-N
XLogP5.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate with MolForge

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Related Compounds

methyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate
CID 21304696
1-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-N-methylmethanamine;hydrochloride
CID 172876680
1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one
CID 103023041
methyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate
CID 23390563
methyl 2-[4-(4-chlorophenyl)-2-methoxyphenyl]acetate
CID 12732375
methyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate
CID 59942804
N-tert-butyl-2-[4-(4-chlorophenyl)phenyl]acetamide
CID 59659873
methyl 5-amino-5-(2,4-dichlorophenyl)-3,3-dimethylpentanoate
CID 62933676
methyl 2-[[4-(4-chlorophenyl)pyridine-2-carbonyl]amino]acetate
CID 24891148
methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
CID 146745627
methyl 3,3,7-trimethyl-5-oxooctanoate
CID 96611955
methyl 2-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]acetate
CID 131857629

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate?
The IUPAC name of methyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate (CID 21304702) is methyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate.
What is the SMILES notation for methyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate?
The canonical SMILES for methyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate is COC(=O)CC(C)(C)CC(=O)Cc1c(C)cc(-c2ccc(Cl)cc2)cc1C.
What is the InChIKey of methyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate?
The InChIKey is QHHWNBDCCUAXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClO3/c1-15-10-18(17-6-8-19(24)9-7-17)11-16(2)21(15)12-20(25)13-23(3,4)14-22(26)27-5/h6-11H,12-14H2,1-5H3.
What are the key properties of methyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate?
methyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate has a molecular weight of 386.92 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate is sourced from PubChem (CID 21304702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).