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

C30H36FNO3 — CID 144994312

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

2-[2-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 144994312) has the molecular formula C30H36FNO3 and a molecular weight of 477.62 g/mol. Its IUPAC name is 2-[2-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 144994312
• Molecular Formula: C30H36FNO3
• Molecular Weight: 477.62 g/mol
• Exact Mass: 477.27
• IUPAC Name: 2-[2-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CN(CC2=CC=C(F)CC2)C3)cc1
• InChI: InChI=1S/C30H36FNO3/c1-18-7-11-22(12-8-18)26-19(2)24-16-32(15-21-9-13-23(31)14-10-21)17-25(24)20(3)27(26)28(29(33)34)35-30(4,5)6/h7-9,11-13,28H,10,14-17H2,1-6H3,(H,33,34)
• InChIKey: XLRXXCQJHQFUQQ-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.62
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 144994312) is 2-[2-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CN(CC2=CC=C(F)CC2)C3)cc1.

What is the InChIKey of 2-[2-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is XLRXXCQJHQFUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FNO3/c1-18-7-11-22(12-8-18)26-19(2)24-16-32(15-21-9-13-23(31)14-10-21)17-25(24)20(3)27(26)28(29(33)34)35-30(4,5)6/h7-9,11-13,28H,10,14-17H2,1-6H3,(H,33,34).

What are the key properties of 2-[2-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 477.62 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 144994312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).