methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-1-yl]acetate

C26H24ClNO4 — CID 90689860

IUPACmethyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-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/h4-13,30H,14-15H2,1-3H3
InChIKeyDKRBGBVVGNWGDH-UHFFFAOYSA-N
MW449.93 g/mol
LogP5.81
Rot. Bonds6

About methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-1-yl]acetate

methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-1-yl]acetate (PubChem CID 90689860) 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]-3-hydroxy-2-methylisoindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-1-yl]acetate
PubChem CID90689860
Molecular FormulaC26H24ClNO4
Molecular Weight449.93 g/mol
Exact Mass449.14
IUPAC Namemethyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-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/h4-13,30H,14-15H2,1-3H3
InChIKeyDKRBGBVVGNWGDH-UHFFFAOYSA-N
XLogP5.81
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-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
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
methyl 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1-benzofuran-3-yl]acetate
CID 58755262
methyl 2-[(1R)-5-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate
CID 91295153
1-[[3-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]phenyl]methyl]piperidin-4-ol
CID 166377132
methyl 3-[3-(4-hydroxy-2-methylphenyl)phenyl]propanoate
CID 67528095
methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate
CID 58903135
methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate
CID 51039022
methyl 3-[4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoate
CID 57413460
2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 175112900
5-[(3-chlorophenyl)methoxy]-2-methylbenzoic acid
CID 59760044

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-1-yl]acetate (CID 90689860) is methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-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]-3-hydroxy-2-methylisoindol-1-yl]acetate?
The InChIKey is DKRBGBVVGNWGDH-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/h4-13,30H,14-15H2,1-3H3.
What are the key properties of methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-1-yl]acetate?
methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-1-yl]acetate has a molecular weight of 449.93 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-1-yl]acetate is sourced from PubChem (CID 90689860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).