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

C31H34FNO5 — CID 118648402

IUPAC(2S)-2-[2-(3-fluorobenzoyl)-6-(4-methoxy-2-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccc(F)c2)C3)c(C)c1
InChIInChI=1S/C31H34FNO5/c1-17-13-22(37-7)11-12-23(17)26-18(2)24-15-33(29(34)20-9-8-10-21(32)14-20)16-25(24)19(3)27(26)28(30(35)36)38-31(4,5)6/h8-14,28H,15-16H2,1-7H3,(H,35,36)/t28-/m0/s1
InChIKeySZKGDZKJAHNEBY-NDEPHWFRSA-N
MW519.61 g/mol
LogP6.52
Rot. Bonds6

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

(2S)-2-[2-(3-fluorobenzoyl)-6-(4-methoxy-2-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648402) has the molecular formula C31H34FNO5 and a molecular weight of 519.61 g/mol. Its IUPAC name is (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methoxy-2-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3-fluorobenzoyl)-6-(4-methoxy-2-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118648402
Molecular FormulaC31H34FNO5
Molecular Weight519.61 g/mol
Exact Mass519.24
IUPAC Name(2S)-2-[2-(3-fluorobenzoyl)-6-(4-methoxy-2-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccc(F)c2)C3)c(C)c1
InChIInChI=1S/C31H34FNO5/c1-17-13-22(37-7)11-12-23(17)26-18(2)24-15-33(29(34)20-9-8-10-21(32)14-20)16-25(24)19(3)27(26)28(30(35)36)38-31(4,5)6/h8-14,28H,15-16H2,1-7H3,(H,35,36)/t28-/m0/s1
InChIKeySZKGDZKJAHNEBY-NDEPHWFRSA-N
XLogP6.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methoxy-2-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]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

Related Compounds

2-Methyl-2-[3-[3-[2,4-bis(trifluoromethyl)benzyl[4-(trifluoromethyl)phenylacetyl]amino]propyl]phenoxy]propionic acid
CID 9895808
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid
CID 53390519
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid
CID 53390520
6-[4-[[[4-(1,3-Benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]hexanoic acid
CID 70696695
6-[4-[[[4-(1,3-Benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 70688411
2-[3-(7-Fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid
CID 71611834
1-[3-({[3',4'-difluoro-5'-(2-hydroxypropoxy) biphenyl-4-yl]oxy}methyl)benzoyl]-L-proline
CID 89555413
2-[3-[7-Fluoro-2-(2-phenylcyclopropanecarbonyl)-1,3-dihydroisoindol-4-yl]-4-methoxyphenyl]acetic acid
CID 89651798
(2S)-1-[3-[[4-[3,4-difluoro-5-(2-oxopropoxy)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 90384205
(2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 90384258
US10112899, Example 226
CID 118648298
US10112899, Example 2
CID 118648300

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methoxy-2-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methoxy-2-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648402) is (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methoxy-2-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methoxy-2-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methoxy-2-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccc(F)c2)C3)c(C)c1.
What is the InChIKey of (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methoxy-2-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SZKGDZKJAHNEBY-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H34FNO5/c1-17-13-22(37-7)11-12-23(17)26-18(2)24-15-33(29(34)20-9-8-10-21(32)14-20)16-25(24)19(3)27(26)28(30(35)36)38-31(4,5)6/h8-14,28H,15-16H2,1-7H3,(H,35,36)/t28-/m0/s1.
What are the key properties of (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methoxy-2-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(3-fluorobenzoyl)-6-(4-methoxy-2-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 519.61 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methoxy-2-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).