methyl 3-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,4,6-trifluorobenzoyl)amino]phenyl]benzoate

C27H24F3NO5 — CID 59029417

IUPACmethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,4,6-trifluorobenzoyl)amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cc(F)cc3F)c2)c1
InChIInChI=1S/C27H24F3NO5/c1-27(2,3)36-23(32)15-31(25(33)24-21(29)13-19(28)14-22(24)30)20-10-6-8-17(12-20)16-7-5-9-18(11-16)26(34)35-4/h5-14H,15H2,1-4H3
InChIKeyRMUYEFCTBOTUMZ-UHFFFAOYSA-N
MW499.49 g/mol
LogP5.55
Rot. Bonds6

About methyl 3-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,4,6-trifluorobenzoyl)amino]phenyl]benzoate

methyl 3-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,4,6-trifluorobenzoyl)amino]phenyl]benzoate (PubChem CID 59029417) has the molecular formula C27H24F3NO5 and a molecular weight of 499.49 g/mol. Its IUPAC name is methyl 3-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,4,6-trifluorobenzoyl)amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,4,6-trifluorobenzoyl)amino]phenyl]benzoate
PubChem CID59029417
Molecular FormulaC27H24F3NO5
Molecular Weight499.49 g/mol
Exact Mass499.16
IUPAC Namemethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,4,6-trifluorobenzoyl)amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cc(F)cc3F)c2)c1
InChIInChI=1S/C27H24F3NO5/c1-27(2,3)36-23(32)15-31(25(33)24-21(29)13-19(28)14-22(24)30)20-10-6-8-17(12-20)16-7-5-9-18(11-16)26(34)35-4/h5-14H,15H2,1-4H3
InChIKeyRMUYEFCTBOTUMZ-UHFFFAOYSA-N
XLogP5.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,4,6-trifluorobenzoyl)amino]phenyl]benzoate?
The IUPAC name of methyl 3-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,4,6-trifluorobenzoyl)amino]phenyl]benzoate (CID 59029417) is methyl 3-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,4,6-trifluorobenzoyl)amino]phenyl]benzoate.
What is the SMILES notation for methyl 3-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,4,6-trifluorobenzoyl)amino]phenyl]benzoate?
The canonical SMILES for methyl 3-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,4,6-trifluorobenzoyl)amino]phenyl]benzoate is COC(=O)c1cccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cc(F)cc3F)c2)c1.
What is the InChIKey of methyl 3-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,4,6-trifluorobenzoyl)amino]phenyl]benzoate?
The InChIKey is RMUYEFCTBOTUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO5/c1-27(2,3)36-23(32)15-31(25(33)24-21(29)13-19(28)14-22(24)30)20-10-6-8-17(12-20)16-7-5-9-18(11-16)26(34)35-4/h5-14H,15H2,1-4H3.
What are the key properties of methyl 3-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,4,6-trifluorobenzoyl)amino]phenyl]benzoate?
methyl 3-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,4,6-trifluorobenzoyl)amino]phenyl]benzoate has a molecular weight of 499.49 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,4,6-trifluorobenzoyl)amino]phenyl]benzoate is sourced from PubChem (CID 59029417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).