methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate

C26H24ClNO4 — CID 58990526

IUPACmethyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate
SMILESCOC(=O)CC1c2ccc(OCc3cccc(-c4ccc(Cl)cc4C)c3)cc2C(=O)N1C
InChIInChI=1S/C26H24ClNO4/c1-16-11-19(27)7-9-21(16)18-6-4-5-17(12-18)15-32-20-8-10-22-23(13-20)26(30)28(2)24(22)14-25(29)31-3/h4-13,24H,14-15H2,1-3H3
InChIKeyHGZONIMCQMJLQB-UHFFFAOYSA-N
MW449.93 g/mol
LogP5.58
Rot. Bonds6

About methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate

methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate (PubChem CID 58990526) has the molecular formula C26H24ClNO4 and a molecular weight of 449.93 g/mol. Its IUPAC name is methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate
PubChem CID58990526
Molecular FormulaC26H24ClNO4
Molecular Weight449.93 g/mol
Exact Mass449.14
IUPAC Namemethyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate
SMILESCOC(=O)CC1c2ccc(OCc3cccc(-c4ccc(Cl)cc4C)c3)cc2C(=O)N1C
InChIInChI=1S/C26H24ClNO4/c1-16-11-19(27)7-9-21(16)18-6-4-5-17(12-18)15-32-20-8-10-22-23(13-20)26(30)28(2)24(22)14-25(29)31-3/h4-13,24H,14-15H2,1-3H3
InChIKeyHGZONIMCQMJLQB-UHFFFAOYSA-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-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate
CID 91295153
methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-1-yl]acetate
CID 90689860
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
3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid
CID 59132665
methyl 3-[4-[[3-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]propanoate
CID 58903192
1-[[3-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]phenyl]methyl]piperidin-4-ol
CID 166377132
methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate
CID 58903135
5-[(3-chlorophenyl)methoxy]-2-methylbenzoic acid
CID 59760044
(3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 15603843
methyl 3-[3-(4-hydroxy-2-methylphenyl)phenyl]propanoate
CID 67528095
(3R)-3-(aminomethyl)-6-chloro-2-methyl-3H-isoindol-1-one
CID 125453551
2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 175112900

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate (CID 58990526) is methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate is COC(=O)CC1c2ccc(OCc3cccc(-c4ccc(Cl)cc4C)c3)cc2C(=O)N1C.
What is the InChIKey of methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate?
The InChIKey is HGZONIMCQMJLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO4/c1-16-11-19(27)7-9-21(16)18-6-4-5-17(12-18)15-32-20-8-10-22-23(13-20)26(30)28(2)24(22)14-25(29)31-3/h4-13,24H,14-15H2,1-3H3.
What are the key properties of methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate?
methyl 2-[5-[[3-(4-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-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate is sourced from PubChem (CID 58990526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).