methyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C33H38F3NO4 — CID 90380228

IUPACmethyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)c(NC(=O)C(F)(F)F)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C33H38F3NO4/c1-17-11-13-23(15-19(17)3)25-21(5)26(24-14-12-18(2)20(4)16-24)28(37-31(39)33(34,35)36)22(6)27(25)29(30(38)40-10)41-32(7,8)9/h11-16,29H,1-10H3,(H,37,39)
InChIKeyLXVVVPCQEDWCQF-UHFFFAOYSA-N
MW569.66 g/mol
LogP8.40
Rot. Bonds6

About methyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90380228) has the molecular formula C33H38F3NO4 and a molecular weight of 569.66 g/mol. Its IUPAC name is methyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID90380228
Molecular FormulaC33H38F3NO4
Molecular Weight569.66 g/mol
Exact Mass569.28
IUPAC Namemethyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)c(NC(=O)C(F)(F)F)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C33H38F3NO4/c1-17-11-13-23(15-19(17)3)25-21(5)26(24-14-12-18(2)20(4)16-24)28(37-31(39)33(34,35)36)22(6)27(25)29(30(38)40-10)41-32(7,8)9/h11-16,29H,1-10H3,(H,37,39)
InChIKeyLXVVVPCQEDWCQF-UHFFFAOYSA-N
XLogP8.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90380228) is methyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)c(NC(=O)C(F)(F)F)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1.
What is the InChIKey of methyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is LXVVVPCQEDWCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3NO4/c1-17-11-13-23(15-19(17)3)25-21(5)26(24-14-12-18(2)20(4)16-24)28(37-31(39)33(34,35)36)22(6)27(25)29(30(38)40-10)41-32(7,8)9/h11-16,29H,1-10H3,(H,37,39).
What are the key properties of methyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 569.66 g/mol, XLogP of 8.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90380228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).