methyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate

C26H24ClNO4 — CID 91295153

IUPACmethyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate
SMILESCOC(=O)C[C@@H]1c2ccc(OCc3cccc(-c4cccc(Cl)c4C)c3)cc2C(=O)N1C
InChIInChI=1S/C26H24ClNO4/c1-16-20(8-5-9-23(16)27)18-7-4-6-17(12-18)15-32-19-10-11-21-22(13-19)26(30)28(2)24(21)14-25(29)31-3/h4-13,24H,14-15H2,1-3H3/t24-/m1/s1
InChIKeySXPPWYOTTGIIDE-XMMPIXPASA-N
MW449.93 g/mol
LogP5.58
Rot. Bonds6

About methyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate

methyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate (PubChem CID 91295153) has the molecular formula C26H24ClNO4 and a molecular weight of 449.93 g/mol. Its IUPAC name is methyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate
PubChem CID91295153
Molecular FormulaC26H24ClNO4
Molecular Weight449.93 g/mol
Exact Mass449.14
IUPAC Namemethyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate
SMILESCOC(=O)C[C@@H]1c2ccc(OCc3cccc(-c4cccc(Cl)c4C)c3)cc2C(=O)N1C
InChIInChI=1S/C26H24ClNO4/c1-16-20(8-5-9-23(16)27)18-7-4-6-17(12-18)15-32-19-10-11-21-22(13-19)26(30)28(2)24(21)14-25(29)31-3/h4-13,24H,14-15H2,1-3H3/t24-/m1/s1
InChIKeySXPPWYOTTGIIDE-XMMPIXPASA-N
XLogP5.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate
CID 58990526
2-[5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid;methyl 2-[5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-3-oxo-1,2-dihydroisoindol-1-yl]acetate
CID 158869702
methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-1-yl]acetate
CID 90689860
2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 50994051
2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid
CID 53228681
methyl 3-[4-[[3-(2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 23083192
methyl 3-[4-[[3-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]propanoate
CID 58903192
methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate
CID 58990590
methyl 3-[4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoate
CID 57413460
[3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate
CID 126551897
methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 88581476
methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 141472796

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate?
The IUPAC name of methyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate (CID 91295153) is methyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate is COC(=O)C[C@@H]1c2ccc(OCc3cccc(-c4cccc(Cl)c4C)c3)cc2C(=O)N1C.
What is the InChIKey of methyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate?
The InChIKey is SXPPWYOTTGIIDE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24ClNO4/c1-16-20(8-5-9-23(16)27)18-7-4-6-17(12-18)15-32-19-10-11-21-22(13-19)26(30)28(2)24(21)14-25(29)31-3/h4-13,24H,14-15H2,1-3H3/t24-/m1/s1.
What are the key properties of methyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate?
methyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate has a molecular weight of 449.93 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate is sourced from PubChem (CID 91295153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).