2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid

C27H28FNO2 — CID 134332615

IUPAC2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(Cc2cccc(F)c2C)C3)cc1
InChIInChI=1S/C27H28FNO2/c1-16-8-10-20(11-9-16)27-19(4)24-15-29(13-21-6-5-7-25(28)17(21)2)14-23(24)18(3)22(27)12-26(30)31/h5-11H,12-15H2,1-4H3,(H,30,31)
InChIKeyCEIDHWFFQSOWQE-UHFFFAOYSA-N
MW417.52 g/mol
LogP5.87
Rot. Bonds5

About 2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid

2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid (PubChem CID 134332615) has the molecular formula C27H28FNO2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
PubChem CID134332615
Molecular FormulaC27H28FNO2
Molecular Weight417.52 g/mol
Exact Mass417.21
IUPAC Name2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(Cc2cccc(F)c2C)C3)cc1
InChIInChI=1S/C27H28FNO2/c1-16-8-10-20(11-9-16)27-19(4)24-15-29(13-21-6-5-7-25(28)17(21)2)14-23(24)18(3)22(27)12-26(30)31/h5-11H,12-15H2,1-4H3,(H,30,31)
InChIKeyCEIDHWFFQSOWQE-UHFFFAOYSA-N
XLogP5.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid (CID 134332615) is 2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(Cc2cccc(F)c2C)C3)cc1.
What is the InChIKey of 2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The InChIKey is CEIDHWFFQSOWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO2/c1-16-8-10-20(11-9-16)27-19(4)24-15-29(13-21-6-5-7-25(28)17(21)2)14-23(24)18(3)22(27)12-26(30)31/h5-11H,12-15H2,1-4H3,(H,30,31).
What are the key properties of 2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid has a molecular weight of 417.52 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid is sourced from PubChem (CID 134332615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).