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

C25H30F3NO6 — CID 22494042

IUPAC3-[4-methoxy-3-[[[2-propoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCCCOc1cc(C(F)(F)F)ccc1C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccc1OC
InChIInChI=1S/C25H30F3NO6/c1-5-10-34-21-13-18(25(26,27)28)7-8-19(21)23(30)29-14-17-11-16(6-9-20(17)33-4)12-22(24(31)32)35-15(2)3/h6-9,11,13,15,22H,5,10,12,14H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyVRWFFFRJTHBMCC-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.85
Rot. Bonds12

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

3-[4-methoxy-3-[[[2-propoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 22494042) has the molecular formula C25H30F3NO6 and a molecular weight of 497.51 g/mol. Its IUPAC name is 3-[4-methoxy-3-[[[2-propoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[[[2-propoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID22494042
Molecular FormulaC25H30F3NO6
Molecular Weight497.51 g/mol
Exact Mass497.20
IUPAC Name3-[4-methoxy-3-[[[2-propoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCCCOc1cc(C(F)(F)F)ccc1C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccc1OC
InChIInChI=1S/C25H30F3NO6/c1-5-10-34-21-13-18(25(26,27)28)7-8-19(21)23(30)29-14-17-11-16(6-9-20(17)33-4)12-22(24(31)32)35-15(2)3/h6-9,11,13,15,22H,5,10,12,14H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyVRWFFFRJTHBMCC-UHFFFAOYSA-N
XLogP4.85
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.85
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-propoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[4-methoxy-3-[[[2-propoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid (CID 22494042) is 3-[4-methoxy-3-[[[2-propoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[[[2-propoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[4-methoxy-3-[[[2-propoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid is CCCOc1cc(C(F)(F)F)ccc1C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccc1OC.
What is the InChIKey of 3-[4-methoxy-3-[[[2-propoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is VRWFFFRJTHBMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO6/c1-5-10-34-21-13-18(25(26,27)28)7-8-19(21)23(30)29-14-17-11-16(6-9-20(17)33-4)12-22(24(31)32)35-15(2)3/h6-9,11,13,15,22H,5,10,12,14H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 3-[4-methoxy-3-[[[2-propoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
3-[4-methoxy-3-[[[2-propoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 497.51 g/mol, XLogP of 4.85, 12 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-propoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 22494042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).