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

C22H25ClO3 — CID 23390563

IUPACmethyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate
SMILESCOC(=O)C(C)(C)CCC(=O)Cc1cc(-c2ccc(Cl)cc2)ccc1C
InChIInChI=1S/C22H25ClO3/c1-15-5-6-17(16-7-9-19(23)10-8-16)13-18(15)14-20(24)11-12-22(2,3)21(25)26-4/h5-10,13H,11-12,14H2,1-4H3
InChIKeyNURVOEAMVJDVED-UHFFFAOYSA-N
MW372.89 g/mol
LogP5.41
Rot. Bonds7

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

methyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate (PubChem CID 23390563) has the molecular formula C22H25ClO3 and a molecular weight of 372.89 g/mol. Its IUPAC name is methyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate
PubChem CID23390563
Molecular FormulaC22H25ClO3
Molecular Weight372.89 g/mol
Exact Mass372.15
IUPAC Namemethyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate
SMILESCOC(=O)C(C)(C)CCC(=O)Cc1cc(-c2ccc(Cl)cc2)ccc1C
InChIInChI=1S/C22H25ClO3/c1-15-5-6-17(16-7-9-19(23)10-8-16)13-18(15)14-20(24)11-12-22(2,3)21(25)26-4/h5-10,13H,11-12,14H2,1-4H3
InChIKeyNURVOEAMVJDVED-UHFFFAOYSA-N
XLogP5.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.89
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-(4-chlorophenyl)-2-ethyl-1-methylbenzene
CID 22968913
methyl 6-[[4-(4-chlorophenyl)-2-pyridinyl]oxy]-2,2-dimethylhexanoate
CID 18987383
methyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate
CID 143079817
methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116927517
methyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate
CID 21304702
methyl 3-[(4-chlorophenyl)methoxy]-2,2-dimethylpropanoate
CID 79622106
methyl 2-(5-tert-butyl-2-methylphenyl)acetate
CID 82127657
2-[2-methyl-5-[3-(4-methylphenyl)phenyl]phenyl]acetic acid
CID 68810177
N-tert-butyl-2-[4-(4-chlorophenyl)phenyl]acetamide
CID 59659873
methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate
CID 141200421
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoate
CID 30876031
2-ethyl-1-methyl-4-(4-methylphenyl)benzene
CID 59090118

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate?
The IUPAC name of methyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate (CID 23390563) is methyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate.
What is the SMILES notation for methyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate?
The canonical SMILES for methyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate is COC(=O)C(C)(C)CCC(=O)Cc1cc(-c2ccc(Cl)cc2)ccc1C.
What is the InChIKey of methyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate?
The InChIKey is NURVOEAMVJDVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO3/c1-15-5-6-17(16-7-9-19(23)10-8-16)13-18(15)14-20(24)11-12-22(2,3)21(25)26-4/h5-10,13H,11-12,14H2,1-4H3.
What are the key properties of methyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate?
methyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate has a molecular weight of 372.89 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate is sourced from PubChem (CID 23390563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).