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

C30H31F2NO4 — CID 118648401

IUPAC(2S)-2-[2-(2,4-difluorobenzoyl)-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)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2ccc(F)cc2F)C3)cc1
InChIInChI=1S/C30H31F2NO4/c1-16-7-9-19(10-8-16)25-17(2)22-14-33(28(34)21-12-11-20(31)13-24(21)32)15-23(22)18(3)26(25)27(29(35)36)37-30(4,5)6/h7-13,27H,14-15H2,1-6H3,(H,35,36)/t27-/m0/s1
InChIKeyYEKSCIVKXUHITD-MHZLTWQESA-N
MW507.58 g/mol
LogP6.65
Rot. Bonds5

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

(2S)-2-[2-(2,4-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648401) has the molecular formula C30H31F2NO4 and a molecular weight of 507.58 g/mol. Its IUPAC name is (2S)-2-[2-(2,4-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2,4-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118648401
Molecular FormulaC30H31F2NO4
Molecular Weight507.58 g/mol
Exact Mass507.22
IUPAC Name(2S)-2-[2-(2,4-difluorobenzoyl)-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)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2ccc(F)cc2F)C3)cc1
InChIInChI=1S/C30H31F2NO4/c1-16-7-9-19(10-8-16)25-17(2)22-14-33(28(34)21-12-11-20(31)13-24(21)32)15-23(22)18(3)26(25)27(29(35)36)37-30(4,5)6/h7-13,27H,14-15H2,1-6H3,(H,35,36)/t27-/m0/s1
InChIKeyYEKSCIVKXUHITD-MHZLTWQESA-N
XLogP6.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[2-(2,4-difluorobenzoyl)-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2,4-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(2,4-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648401) is (2S)-2-[2-(2,4-difluorobenzoyl)-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 (2S)-2-[2-(2,4-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(2,4-difluorobenzoyl)-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)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2ccc(F)cc2F)C3)cc1.
What is the InChIKey of (2S)-2-[2-(2,4-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YEKSCIVKXUHITD-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31F2NO4/c1-16-7-9-19(10-8-16)25-17(2)22-14-33(28(34)21-12-11-20(31)13-24(21)32)15-23(22)18(3)26(25)27(29(35)36)37-30(4,5)6/h7-13,27H,14-15H2,1-6H3,(H,35,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[2-(2,4-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(2,4-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 507.58 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2,4-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).