2-methyl-2-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenoxy]propanoic acid

C27H26F3NO5 — CID 11352573

IUPAC2-methyl-2-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenoxy]propanoic acid
SMILESCc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H26F3NO5/c1-16-12-19(27(28,29)30)8-10-22(16)24(32)31-15-18-6-5-7-20(14-18)35-21-9-11-23(17(2)13-21)36-26(3,4)25(33)34/h5-14H,15H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyLOJORHPOXAEPAJ-UHFFFAOYSA-N
MW501.50 g/mol
LogP6.29
Rot. Bonds8

About 2-methyl-2-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenoxy]propanoic acid (PubChem CID 11352573) has the molecular formula C27H26F3NO5 and a molecular weight of 501.50 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenoxy]propanoic acid
PubChem CID11352573
Molecular FormulaC27H26F3NO5
Molecular Weight501.50 g/mol
Exact Mass501.18
IUPAC Name2-methyl-2-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenoxy]propanoic acid
SMILESCc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H26F3NO5/c1-16-12-19(27(28,29)30)8-10-22(16)24(32)31-15-18-6-5-7-20(14-18)35-21-9-11-23(17(2)13-21)36-26(3,4)25(33)34/h5-14H,15H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyLOJORHPOXAEPAJ-UHFFFAOYSA-N
XLogP6.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenoxy]propanoic acid (CID 11352573) is 2-methyl-2-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenoxy]propanoic acid is Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenoxy]propanoic acid?
The InChIKey is LOJORHPOXAEPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO5/c1-16-12-19(27(28,29)30)8-10-22(16)24(32)31-15-18-6-5-7-20(14-18)35-21-9-11-23(17(2)13-21)36-26(3,4)25(33)34/h5-14H,15H2,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 2-methyl-2-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenoxy]propanoic acid has a molecular weight of 501.50 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[3-[[[2-methyl-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenoxy]propanoic acid is sourced from PubChem (CID 11352573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).