2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid

C31H29F3N2O7 — CID 44627948

IUPAC2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(C(=O)N(C)C(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIInChI=1S/C31H29F3N2O7/c1-18(2)36(4)30(39)22-7-5-20(6-8-22)28-29(21-9-11-23(12-10-21)43-31(32,33)34)42-26(35-28)16-40-24-13-14-25(19(3)15-24)41-17-27(37)38/h5-15,18H,16-17H2,1-4H3,(H,37,38)
InChIKeyJIUOMOGUVRWPNZ-UHFFFAOYSA-N
MW598.57 g/mol
LogP6.74
Rot. Bonds11

About 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid

2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 44627948) has the molecular formula C31H29F3N2O7 and a molecular weight of 598.57 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
PubChem CID44627948
Molecular FormulaC31H29F3N2O7
Molecular Weight598.57 g/mol
Exact Mass598.19
IUPAC Name2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(C(=O)N(C)C(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIInChI=1S/C31H29F3N2O7/c1-18(2)36(4)30(39)22-7-5-20(6-8-22)28-29(21-9-11-23(12-10-21)43-31(32,33)34)42-26(35-28)16-40-24-13-14-25(19(3)15-24)41-17-27(37)38/h5-15,18H,16-17H2,1-4H3,(H,37,38)
InChIKeyJIUOMOGUVRWPNZ-UHFFFAOYSA-N
XLogP6.74
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.57
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid (CID 44627948) is 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2nc(-c3ccc(C(=O)N(C)C(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is JIUOMOGUVRWPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O7/c1-18(2)36(4)30(39)22-7-5-20(6-8-22)28-29(21-9-11-23(12-10-21)43-31(32,33)34)42-26(35-28)16-40-24-13-14-25(19(3)15-24)41-17-27(37)38/h5-15,18H,16-17H2,1-4H3,(H,37,38).
What are the key properties of 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 598.57 g/mol, XLogP of 6.74, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 44627948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).