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

C28H30FNO2 — CID 134332603

IUPAC2-[2-[3-(3-fluorophenyl)propyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(CCCc2cccc(F)c2)C3)cc1
InChIInChI=1S/C28H30FNO2/c1-18-9-11-22(12-10-18)28-20(3)26-17-30(13-5-7-21-6-4-8-23(29)14-21)16-25(26)19(2)24(28)15-27(31)32/h4,6,8-12,14H,5,7,13,15-17H2,1-3H3,(H,31,32)
InChIKeyCQIWHCGYFXHTTC-UHFFFAOYSA-N
MW431.55 g/mol
LogP5.99
Rot. Bonds7

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

2-[2-[3-(3-fluorophenyl)propyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid (PubChem CID 134332603) has the molecular formula C28H30FNO2 and a molecular weight of 431.55 g/mol. Its IUPAC name is 2-[2-[3-(3-fluorophenyl)propyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(3-fluorophenyl)propyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
PubChem CID134332603
Molecular FormulaC28H30FNO2
Molecular Weight431.55 g/mol
Exact Mass431.23
IUPAC Name2-[2-[3-(3-fluorophenyl)propyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(CCCc2cccc(F)c2)C3)cc1
InChIInChI=1S/C28H30FNO2/c1-18-9-11-22(12-10-18)28-20(3)26-17-30(13-5-7-21-6-4-8-23(29)14-21)16-25(26)19(2)24(28)15-27(31)32/h4,6,8-12,14H,5,7,13,15-17H2,1-3H3,(H,31,32)
InChIKeyCQIWHCGYFXHTTC-UHFFFAOYSA-N
XLogP5.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-fluorophenyl)propyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The IUPAC name of 2-[2-[3-(3-fluorophenyl)propyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid (CID 134332603) is 2-[2-[3-(3-fluorophenyl)propyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(3-fluorophenyl)propyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(3-fluorophenyl)propyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(CCCc2cccc(F)c2)C3)cc1.
What is the InChIKey of 2-[2-[3-(3-fluorophenyl)propyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The InChIKey is CQIWHCGYFXHTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO2/c1-18-9-11-22(12-10-18)28-20(3)26-17-30(13-5-7-21-6-4-8-23(29)14-21)16-25(26)19(2)24(28)15-27(31)32/h4,6,8-12,14H,5,7,13,15-17H2,1-3H3,(H,31,32).
What are the key properties of 2-[2-[3-(3-fluorophenyl)propyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
2-[2-[3-(3-fluorophenyl)propyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid has a molecular weight of 431.55 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-fluorophenyl)propyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid is sourced from PubChem (CID 134332603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).