2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid

C29H29F2NO3 — CID 134332470

About 2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid

2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid (PubChem CID 134332470) has the molecular formula C29H29F2NO3 and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid
• PubChem CID: 134332470
• Molecular Formula: C29H29F2NO3
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.21
• IUPAC Name: 2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid
• SMILES: Cc1c(-c2c(C)c3c(c(C)c2CC(=O)O)CN(Cc2cccc(F)c2)C3)cc(F)c2c1CCCO2
• InChI: InChI=1S/C29H29F2NO3/c1-16-21-8-5-9-35-29(21)26(31)11-22(16)28-18(3)25-15-32(13-19-6-4-7-20(30)10-19)14-24(25)17(2)23(28)12-27(33)34/h4,6-7,10-11H,5,8-9,12-15H2,1-3H3,(H,33,34)
• InChIKey: ZLXWPHBBJDWERS-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid?

The IUPAC name of 2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid (CID 134332470) is 2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid.

What is the SMILES notation for 2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid?

The canonical SMILES for 2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid is Cc1c(-c2c(C)c3c(c(C)c2CC(=O)O)CN(Cc2cccc(F)c2)C3)cc(F)c2c1CCCO2.

What is the InChIKey of 2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid?

The InChIKey is ZLXWPHBBJDWERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2NO3/c1-16-21-8-5-9-35-29(21)26(31)11-22(16)28-18(3)25-15-32(13-19-6-4-7-20(30)10-19)14-24(25)17(2)23(28)12-27(33)34/h4,6-7,10-11H,5,8-9,12-15H2,1-3H3,(H,33,34).

What are the key properties of 2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid?

2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid has a molecular weight of 477.55 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid is sourced from PubChem (CID 134332470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).