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

C49H42Cl2N2O8 — CID 158869702

IUPAC2-[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
SMILESCOC(=O)CC1NC(=O)c2cc(OCc3cccc(-c4cccc(Cl)c4C)c3)ccc21.Cc1c(Cl)cccc1-c1cccc(COc2ccc3c(c2)C(=O)NC3CC(=O)O)c1
InChIInChI=1S/C25H22ClNO4.C24H20ClNO4/c1-15-19(7-4-8-22(15)26)17-6-3-5-16(11-17)14-31-18-9-10-20-21(12-18)25(29)27-23(20)13-24(28)30-2;1-14-18(6-3-7-21(14)25)16-5-2-4-15(10-16)13-30-17-8-9-19-20(11-17)24(29)26-22(19)12-23(27)28/h3-12,23H,13-14H2,1-2H3,(H,27,29);2-11,22H,12-13H2,1H3,(H,26,29)(H,27,28)
InChIKeyJBROWWPSRVORDJ-UHFFFAOYSA-N
MW857.79 g/mol
LogP10.40
Rot. Bonds12

About 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

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 (PubChem CID 158869702) has the molecular formula C49H42Cl2N2O8 and a molecular weight of 857.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158869702
Molecular FormulaC49H42Cl2N2O8
Molecular Weight857.79 g/mol
Exact Mass856.23
IUPAC Name2-[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
SMILESCOC(=O)CC1NC(=O)c2cc(OCc3cccc(-c4cccc(Cl)c4C)c3)ccc21.Cc1c(Cl)cccc1-c1cccc(COc2ccc3c(c2)C(=O)NC3CC(=O)O)c1
InChIInChI=1S/C25H22ClNO4.C24H20ClNO4/c1-15-19(7-4-8-22(15)26)17-6-3-5-16(11-17)14-31-18-9-10-20-21(12-18)25(29)27-23(20)13-24(28)30-2;1-14-18(6-3-7-21(14)25)16-5-2-4-15(10-16)13-30-17-8-9-19-20(11-17)24(29)26-22(19)12-23(27)28/h3-12,23H,13-14H2,1-2H3,(H,27,29);2-11,22H,12-13H2,1H3,(H,26,29)(H,27,28)
InChIKeyJBROWWPSRVORDJ-UHFFFAOYSA-N
XLogP10.40
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.79
LogP ≤ 510.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 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]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate
CID 58990526
2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid
CID 53228681
methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate
CID 58990590
N-(cyclopropylmethyl)-2-(5-methoxy-3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 44753603
methyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 73388924
N-cyclohexyl-2-[(1S)-5-methoxy-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 1432987
methyl 3-[4-[[3-(2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 23083192
2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71656906
methyl 3-[4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoate
CID 57413460
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC1NC(=O)c2cc(OCc3cccc(-c4cccc(Cl)c4C)c3)ccc21.Cc1c(Cl)cccc1-c1cccc(COc2ccc3c(c2)C(=O)NC3CC(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is JBROWWPSRVORDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO4.C24H20ClNO4/c1-15-19(7-4-8-22(15)26)17-6-3-5-16(11-17)14-31-18-9-10-20-21(12-18)25(29)27-23(20)13-24(28)30-2;1-14-18(6-3-7-21(14)25)16-5-2-4-15(10-16)13-30-17-8-9-19-20(11-17)24(29)26-22(19)12-23(27)28/h3-12,23H,13-14H2,1-2H3,(H,27,29);2-11,22H,12-13H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 857.79 g/mol, XLogP of 10.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158869702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).