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

C26H26FNO2 — CID 134332669

IUPAC2-[2-[(4-fluorophenyl)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)cc2)C3)cc1
InChIInChI=1S/C26H26FNO2/c1-16-4-8-20(9-5-16)26-18(3)24-15-28(13-19-6-10-21(27)11-7-19)14-23(24)17(2)22(26)12-25(29)30/h4-11H,12-15H2,1-3H3,(H,29,30)
InChIKeyOMBJATCWGHMEJB-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.56
Rot. Bonds5

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

2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid (PubChem CID 134332669) has the molecular formula C26H26FNO2 and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
PubChem CID134332669
Molecular FormulaC26H26FNO2
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Name2-[2-[(4-fluorophenyl)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)cc2)C3)cc1
InChIInChI=1S/C26H26FNO2/c1-16-4-8-20(9-5-16)26-18(3)24-15-28(13-19-6-10-21(27)11-7-19)14-23(24)17(2)22(26)12-25(29)30/h4-11H,12-15H2,1-3H3,(H,29,30)
InChIKeyOMBJATCWGHMEJB-UHFFFAOYSA-N
XLogP5.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid (CID 134332669) is 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)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)cc2)C3)cc1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The InChIKey is OMBJATCWGHMEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO2/c1-16-4-8-20(9-5-16)26-18(3)24-15-28(13-19-6-10-21(27)11-7-19)14-23(24)17(2)22(26)12-25(29)30/h4-11H,12-15H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid has a molecular weight of 403.50 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid is sourced from PubChem (CID 134332669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).