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

C26H25F2NO2 — CID 134332500

IUPAC2-[2-[(2,4-difluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(Cc2ccc(F)cc2F)C3)cc1
InChIInChI=1S/C26H25F2NO2/c1-15-4-6-18(7-5-15)26-17(3)23-14-29(12-19-8-9-20(27)10-24(19)28)13-22(23)16(2)21(26)11-25(30)31/h4-10H,11-14H2,1-3H3,(H,30,31)
InChIKeyOXAMUZCKCTVJIO-UHFFFAOYSA-N
MW421.49 g/mol
LogP5.70
Rot. Bonds5

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

2-[2-[(2,4-difluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid (PubChem CID 134332500) has the molecular formula C26H25F2NO2 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-[2-[(2,4-difluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,4-difluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
PubChem CID134332500
Molecular FormulaC26H25F2NO2
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name2-[2-[(2,4-difluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(Cc2ccc(F)cc2F)C3)cc1
InChIInChI=1S/C26H25F2NO2/c1-15-4-6-18(7-5-15)26-17(3)23-14-29(12-19-8-9-20(27)10-24(19)28)13-22(23)16(2)21(26)11-25(30)31/h4-10H,11-14H2,1-3H3,(H,30,31)
InChIKeyOXAMUZCKCTVJIO-UHFFFAOYSA-N
XLogP5.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-difluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2,4-difluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid (CID 134332500) is 2-[2-[(2,4-difluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2,4-difluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2,4-difluorophenyl)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(Cc2ccc(F)cc2F)C3)cc1.
What is the InChIKey of 2-[2-[(2,4-difluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The InChIKey is OXAMUZCKCTVJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO2/c1-15-4-6-18(7-5-15)26-17(3)23-14-29(12-19-8-9-20(27)10-24(19)28)13-22(23)16(2)21(26)11-25(30)31/h4-10H,11-14H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-[(2,4-difluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
2-[2-[(2,4-difluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid has a molecular weight of 421.49 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-difluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid is sourced from PubChem (CID 134332500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).