methyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C24H25F6NO3 — CID 129187588

IUPACmethyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(-c2ccc(C)cc2)c(C(F)(F)F)c2c(c1C(F)(F)F)CNC2
InChIInChI=1S/C24H25F6NO3/c1-12-6-8-13(9-7-12)16-17(20(21(32)33-5)34-22(2,3)4)19(24(28,29)30)15-11-31-10-14(15)18(16)23(25,26)27/h6-9,20,31H,10-11H2,1-5H3
InChIKeyHUATVUPZVLAJAY-UHFFFAOYSA-N
MW489.46 g/mol
LogP6.33
Rot. Bonds4

About methyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 129187588) has the molecular formula C24H25F6NO3 and a molecular weight of 489.46 g/mol. Its IUPAC name is methyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID129187588
Molecular FormulaC24H25F6NO3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Namemethyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(-c2ccc(C)cc2)c(C(F)(F)F)c2c(c1C(F)(F)F)CNC2
InChIInChI=1S/C24H25F6NO3/c1-12-6-8-13(9-7-12)16-17(20(21(32)33-5)34-22(2,3)4)19(24(28,29)30)15-11-31-10-14(15)18(16)23(25,26)27/h6-9,20,31H,10-11H2,1-5H3
InChIKeyHUATVUPZVLAJAY-UHFFFAOYSA-N
XLogP6.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Related Compounds

methyl 2-[5,8-dimethyl-7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129187653
(2S)-2-[2-(3-fluorobenzoyl)-6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187578
methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 134407386
methyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118679393
methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate
CID 118563083
methyl (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118563220
methyl (2S)-2-[4-bromo-3-[(2,3-difluorophenyl)methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118583973
methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate
CID 59578506
methyl (2S)-2-[3-amino-4-[(2-bromo-5-fluorophenyl)methoxy]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118563080
methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2,3,6-trimethyl-4-(4-piperidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate
CID 142729287
methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 59578488
methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 121367311

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 129187588) is methyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(-c2ccc(C)cc2)c(C(F)(F)F)c2c(c1C(F)(F)F)CNC2.
What is the InChIKey of methyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is HUATVUPZVLAJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO3/c1-12-6-8-13(9-7-12)16-17(20(21(32)33-5)34-22(2,3)4)19(24(28,29)30)15-11-31-10-14(15)18(16)23(25,26)27/h6-9,20,31H,10-11H2,1-5H3.
What are the key properties of methyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 489.46 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 129187588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).