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

C34H37F2NO5 — CID 118648438

IUPAC(2S)-2-[2-(5-fluoro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(F)cc1C(=O)N1Cc2c(C)c(-c3cc(F)c4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2C1
InChIInChI=1S/C34H37F2NO5/c1-17-10-11-21(35)13-23(17)32(38)37-15-25-19(3)28(24-14-27(36)30-22(18(24)2)9-8-12-41-30)29(20(4)26(25)16-37)31(33(39)40)42-34(5,6)7/h10-11,13-14,31H,8-9,12,15-16H2,1-7H3,(H,39,40)/t31-/m0/s1
InChIKeyUNHLXGIXYNSNFF-HKBQPEDESA-N
MW577.67 g/mol
LogP7.29
Rot. Bonds5

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

(2S)-2-[2-(5-fluoro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648438) has the molecular formula C34H37F2NO5 and a molecular weight of 577.67 g/mol. Its IUPAC name is (2S)-2-[2-(5-fluoro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(5-fluoro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118648438
Molecular FormulaC34H37F2NO5
Molecular Weight577.67 g/mol
Exact Mass577.26
IUPAC Name(2S)-2-[2-(5-fluoro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(F)cc1C(=O)N1Cc2c(C)c(-c3cc(F)c4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2C1
InChIInChI=1S/C34H37F2NO5/c1-17-10-11-21(35)13-23(17)32(38)37-15-25-19(3)28(24-14-27(36)30-22(18(24)2)9-8-12-41-30)29(20(4)26(25)16-37)31(33(39)40)42-34(5,6)7/h10-11,13-14,31H,8-9,12,15-16H2,1-7H3,(H,39,40)/t31-/m0/s1
InChIKeyUNHLXGIXYNSNFF-HKBQPEDESA-N
XLogP7.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2s)-Tert-Butoxy[4-(8-Fluoro-5-Methyl-3,4-Dihydro-2h-Chromen-6-Yl)-2-Methyl-1-Oxo-1,2-Dihydroisoquinolin-3-Yl]ethanoic Acid
CID 68295552
(2S)-1-[3-[[4-(8-fluoro-2H-chromen-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555438
(2S)-1-[3-[[4-(7,8-difluoro-2H-chromen-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555439
US10112899, Example 102
CID 118648305
US10112899, Example 227
CID 118648318
US10112899, Example 297
CID 118648321
US10112899, Example 304
CID 118648337
US10112899, Example 115
CID 118648356
US10112899, Example 121
CID 118648372
US10112899, Example 278
CID 118648378
US10112899, Example 247
CID 118648401
US10112899, Example 298
CID 118648402

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(5-fluoro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(5-fluoro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648438) is (2S)-2-[2-(5-fluoro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-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-(5-fluoro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(5-fluoro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(F)cc1C(=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-[2-(5-fluoro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UNHLXGIXYNSNFF-HKBQPEDESA-N. The full InChI is InChI=1S/C34H37F2NO5/c1-17-10-11-21(35)13-23(17)32(38)37-15-25-19(3)28(24-14-27(36)30-22(18(24)2)9-8-12-41-30)29(20(4)26(25)16-37)31(33(39)40)42-34(5,6)7/h10-11,13-14,31H,8-9,12,15-16H2,1-7H3,(H,39,40)/t31-/m0/s1.
What are the key properties of (2S)-2-[2-(5-fluoro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(5-fluoro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 577.67 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(5-fluoro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).