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

C34H38FNO5 — CID 118656283

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

(2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(3-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118656283) has the molecular formula C34H38FNO5 and a molecular weight of 559.68 g/mol. Its IUPAC name is (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(3-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(3-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118656283
• Molecular Formula: C34H38FNO5
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.27
• IUPAC Name: (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(3-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cccc(C(=O)N2Cc3c(C)c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)c3C2)c1
• InChI: InChI=1S/C34H38FNO5/c1-18-10-8-11-22(14-18)32(37)36-16-25-20(3)28(24-15-27(35)30-23(19(24)2)12-9-13-40-30)29(21(4)26(25)17-36)31(33(38)39)41-34(5,6)7/h8,10-11,14-15,31H,9,12-13,16-17H2,1-7H3,(H,38,39)/t31-/m0/s1
• InChIKey: VLRGJKZODTWBHR-HKBQPEDESA-N
• XLogP: 7.15
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(3-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118656283) is (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(3-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(3-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cccc(C(=O)N2Cc3c(C)c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)c3C2)c1.

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

The InChIKey is VLRGJKZODTWBHR-HKBQPEDESA-N. The full InChI is InChI=1S/C34H38FNO5/c1-18-10-8-11-22(14-18)32(37)36-16-25-20(3)28(24-15-27(35)30-23(19(24)2)12-9-13-40-30)29(21(4)26(25)17-36)31(33(38)39)41-34(5,6)7/h8,10-11,14-15,31H,9,12-13,16-17H2,1-7H3,(H,38,39)/t31-/m0/s1.

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

(2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(3-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 559.68 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(3-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118656283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).