(2S)-2-[2-(2,5-dimethylbenzoyl)-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

C35H40FNO5 — CID 118656382

IUPAC(2S)-2-[2-(2,5-dimethylbenzoyl)-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(C)c(C(=O)N2Cc3c(C)c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)c3C2)c1
InChIInChI=1S/C35H40FNO5/c1-18-11-12-19(2)24(14-18)33(38)37-16-26-21(4)29(25-15-28(36)31-23(20(25)3)10-9-13-41-31)30(22(5)27(26)17-37)32(34(39)40)42-35(6,7)8/h11-12,14-15,32H,9-10,13,16-17H2,1-8H3,(H,39,40)/t32-/m0/s1
InChIKeyMVXWOAPSGJQEOE-YTTGMZPUSA-N
MW573.71 g/mol
LogP7.46
Rot. Bonds5

About (2S)-2-[2-(2,5-dimethylbenzoyl)-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-(2,5-dimethylbenzoyl)-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 118656382) has the molecular formula C35H40FNO5 and a molecular weight of 573.71 g/mol. Its IUPAC name is (2S)-2-[2-(2,5-dimethylbenzoyl)-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-(2,5-dimethylbenzoyl)-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 CID118656382
Molecular FormulaC35H40FNO5
Molecular Weight573.71 g/mol
Exact Mass573.29
IUPAC Name(2S)-2-[2-(2,5-dimethylbenzoyl)-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(C)c(C(=O)N2Cc3c(C)c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)c3C2)c1
InChIInChI=1S/C35H40FNO5/c1-18-11-12-19(2)24(14-18)33(38)37-16-26-21(4)29(25-15-28(36)31-23(20(25)3)10-9-13-41-31)30(22(5)27(26)17-37)32(34(39)40)42-35(6,7)8/h11-12,14-15,32H,9-10,13,16-17H2,1-8H3,(H,39,40)/t32-/m0/s1
InChIKeyMVXWOAPSGJQEOE-YTTGMZPUSA-N
XLogP7.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[2-(2,5-dimethylbenzoyl)-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2,5-dimethylbenzoyl)-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-(2,5-dimethylbenzoyl)-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 118656382) is (2S)-2-[2-(2,5-dimethylbenzoyl)-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-(2,5-dimethylbenzoyl)-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-(2,5-dimethylbenzoyl)-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(C)c(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-[2-(2,5-dimethylbenzoyl)-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 MVXWOAPSGJQEOE-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H40FNO5/c1-18-11-12-19(2)24(14-18)33(38)37-16-26-21(4)29(25-15-28(36)31-23(20(25)3)10-9-13-41-31)30(22(5)27(26)17-37)32(34(39)40)42-35(6,7)8/h11-12,14-15,32H,9-10,13,16-17H2,1-8H3,(H,39,40)/t32-/m0/s1.
What are the key properties of (2S)-2-[2-(2,5-dimethylbenzoyl)-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-(2,5-dimethylbenzoyl)-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 573.71 g/mol, XLogP of 7.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2,5-dimethylbenzoyl)-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 118656382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).