3-[4-methoxy-3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid

C23H26F3NO6 — CID 22493953

IUPAC3-[4-methoxy-3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1OC
InChIInChI=1S/C23H26F3NO6/c1-13(2)33-20(22(29)30)10-14-5-8-18(31-3)15(9-14)12-27-21(28)17-7-6-16(23(24,25)26)11-19(17)32-4/h5-9,11,13,20H,10,12H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyUAYPXPBXHMVXGF-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.07
Rot. Bonds10

About 3-[4-methoxy-3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid

3-[4-methoxy-3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 22493953) has the molecular formula C23H26F3NO6 and a molecular weight of 469.46 g/mol. Its IUPAC name is 3-[4-methoxy-3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID22493953
Molecular FormulaC23H26F3NO6
Molecular Weight469.46 g/mol
Exact Mass469.17
IUPAC Name3-[4-methoxy-3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1OC
InChIInChI=1S/C23H26F3NO6/c1-13(2)33-20(22(29)30)10-14-5-8-18(31-3)15(9-14)12-27-21(28)17-7-6-16(23(24,25)26)11-19(17)32-4/h5-9,11,13,20H,10,12H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyUAYPXPBXHMVXGF-UHFFFAOYSA-N
XLogP4.07
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[4-methoxy-3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid (CID 22493953) is 3-[4-methoxy-3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[4-methoxy-3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid is COc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1OC.
What is the InChIKey of 3-[4-methoxy-3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is UAYPXPBXHMVXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO6/c1-13(2)33-20(22(29)30)10-14-5-8-18(31-3)15(9-14)12-27-21(28)17-7-6-16(23(24,25)26)11-19(17)32-4/h5-9,11,13,20H,10,12H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 3-[4-methoxy-3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
3-[4-methoxy-3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 469.46 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 22493953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).