methyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate

C25H29ClO3 — CID 21304696

IUPACmethyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CC(=O)Cc2c(C)cc(-c3ccc(Cl)cc3)cc2C)CCCCC1
InChIInChI=1S/C25H29ClO3/c1-17-13-20(19-7-9-21(26)10-8-19)14-18(2)23(17)15-22(27)16-25(24(28)29-3)11-5-4-6-12-25/h7-10,13-14H,4-6,11-12,15-16H2,1-3H3
InChIKeyHWQJXPMHDXEANO-UHFFFAOYSA-N
MW412.96 g/mol
LogP6.25
Rot. Bonds6

About methyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate

methyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate (PubChem CID 21304696) has the molecular formula C25H29ClO3 and a molecular weight of 412.96 g/mol. Its IUPAC name is methyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate
PubChem CID21304696
Molecular FormulaC25H29ClO3
Molecular Weight412.96 g/mol
Exact Mass412.18
IUPAC Namemethyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CC(=O)Cc2c(C)cc(-c3ccc(Cl)cc3)cc2C)CCCCC1
InChIInChI=1S/C25H29ClO3/c1-17-13-20(19-7-9-21(26)10-8-19)14-18(2)23(17)15-22(27)16-25(24(28)29-3)11-5-4-6-12-25/h7-10,13-14H,4-6,11-12,15-16H2,1-3H3
InChIKeyHWQJXPMHDXEANO-UHFFFAOYSA-N
XLogP6.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.96
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-3,3-dimethyl-5-oxohexanoate
CID 21304702
ethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate
CID 58481386
methyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate
CID 22124271
methyl 1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
CID 67668185
methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 12027120
methyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate
CID 67373341
methyl 1-[(2,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929803
methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate
CID 52542659
ethyl 1-[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-oxobutyl]cyclohexane-1-carboxylate
CID 71189576
methyl 4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
CID 71158967
1-[3-(4-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde
CID 59153342
methyl 1-(2-methylprop-2-enyl)cyclopentane-1-carboxylate
CID 123177343

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate (CID 21304696) is methyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate is COC(=O)C1(CC(=O)Cc2c(C)cc(-c3ccc(Cl)cc3)cc2C)CCCCC1.
What is the InChIKey of methyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate?
The InChIKey is HWQJXPMHDXEANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClO3/c1-17-13-20(19-7-9-21(26)10-8-19)14-18(2)23(17)15-22(27)16-25(24(28)29-3)11-5-4-6-12-25/h7-10,13-14H,4-6,11-12,15-16H2,1-3H3.
What are the key properties of methyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate?
methyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate has a molecular weight of 412.96 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 21304696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).