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

C31H34FNO4 — CID 135310575

IUPAC2-[2-[2-(3-fluorophenyl)acetyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CN(C(=O)Cc2cccc(F)c2)C3)cc1
InChIInChI=1S/C31H34FNO4/c1-18-10-12-22(13-11-18)27-19(2)24-16-33(26(34)15-21-8-7-9-23(32)14-21)17-25(24)20(3)28(27)29(30(35)36)37-31(4,5)6/h7-14,29H,15-17H2,1-6H3,(H,35,36)
InChIKeyISVPUYPNYLFQKM-UHFFFAOYSA-N
MW503.61 g/mol
LogP6.44
Rot. Bonds6

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

2-[2-[2-(3-fluorophenyl)acetyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135310575) has the molecular formula C31H34FNO4 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-[2-[2-(3-fluorophenyl)acetyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(3-fluorophenyl)acetyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135310575
Molecular FormulaC31H34FNO4
Molecular Weight503.61 g/mol
Exact Mass503.25
IUPAC Name2-[2-[2-(3-fluorophenyl)acetyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CN(C(=O)Cc2cccc(F)c2)C3)cc1
InChIInChI=1S/C31H34FNO4/c1-18-10-12-22(13-11-18)27-19(2)24-16-33(26(34)15-21-8-7-9-23(32)14-21)17-25(24)20(3)28(27)29(30(35)36)37-31(4,5)6/h7-14,29H,15-17H2,1-6H3,(H,35,36)
InChIKeyISVPUYPNYLFQKM-UHFFFAOYSA-N
XLogP6.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648512
2-[2-(3-fluorobenzoyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187688
(2S)-2-[6-(4-chlorophenyl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648505
(2S)-2-[2-(3-carbamoyl-5-fluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648497
(2S)-2-[2-(2-cyclohexylacetyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648399
2-[2-(3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134331799
2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310507
2-[2-(3-methoxy-4-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310625
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310572
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(morpholine-4-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134324246
(2S)-2-[2-(3-fluorobenzoyl)-6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187578
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-fluorophenyl)acetyl]-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-[2-(3-fluorophenyl)acetyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135310575) is 2-[2-[2-(3-fluorophenyl)acetyl]-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-[2-(3-fluorophenyl)acetyl]-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-[2-(3-fluorophenyl)acetyl]-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(C(=O)Cc2cccc(F)c2)C3)cc1.
What is the InChIKey of 2-[2-[2-(3-fluorophenyl)acetyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ISVPUYPNYLFQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO4/c1-18-10-12-22(13-11-18)27-19(2)24-16-33(26(34)15-21-8-7-9-23(32)14-21)17-25(24)20(3)28(27)29(30(35)36)37-31(4,5)6/h7-14,29H,15-17H2,1-6H3,(H,35,36).
What are the key properties of 2-[2-[2-(3-fluorophenyl)acetyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-[2-(3-fluorophenyl)acetyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 503.61 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-fluorophenyl)acetyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135310575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).