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

C34H38FNO5 — CID 118656320

IUPAC(2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(2-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccccc1C(=O)N1Cc2c(C)c(-c3cc(F)c4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2C1
InChIInChI=1S/C34H38FNO5/c1-18-11-8-9-12-22(18)32(37)36-16-25-20(3)28(24-15-27(35)30-23(19(24)2)13-10-14-40-30)29(21(4)26(25)17-36)31(33(38)39)41-34(5,6)7/h8-9,11-12,15,31H,10,13-14,16-17H2,1-7H3,(H,38,39)/t31-/m0/s1
InChIKeyJUERGKDOWCNSJJ-HKBQPEDESA-N
MW559.68 g/mol
LogP7.15
Rot. Bonds5

About (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(2-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-(2-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118656320) 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-(2-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-(2-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118656320
Molecular FormulaC34H38FNO5
Molecular Weight559.68 g/mol
Exact Mass559.27
IUPAC Name(2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(2-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccccc1C(=O)N1Cc2c(C)c(-c3cc(F)c4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2C1
InChIInChI=1S/C34H38FNO5/c1-18-11-8-9-12-22(18)32(37)36-16-25-20(3)28(24-15-27(35)30-23(19(24)2)13-10-14-40-30)29(21(4)26(25)17-36)31(33(38)39)41-34(5,6)7/h8-9,11-12,15,31H,10,13-14,16-17H2,1-7H3,(H,38,39)/t31-/m0/s1
InChIKeyJUERGKDOWCNSJJ-HKBQPEDESA-N
XLogP7.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(2-methylbenzoyl)-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-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(2-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-(2-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118656320) is (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(2-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-(2-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-(2-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccccc1C(=O)N1Cc2c(C)c(-c3cc(F)c4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2C1.
What is the InChIKey of (2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(2-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JUERGKDOWCNSJJ-HKBQPEDESA-N. The full InChI is InChI=1S/C34H38FNO5/c1-18-11-8-9-12-22(18)32(37)36-16-25-20(3)28(24-15-27(35)30-23(19(24)2)13-10-14-40-30)29(21(4)26(25)17-36)31(33(38)39)41-34(5,6)7/h8-9,11-12,15,31H,10,13-14,16-17H2,1-7H3,(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-(2-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-(2-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-(2-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118656320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).