4-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]heptanedioic acid

C19H19BrF3NO5 — CID 123494978

IUPAC4-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]heptanedioic acid
SMILESO=C(O)CCC(CCC(=O)O)CCc1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1
InChIInChI=1S/C19H19BrF3NO5/c20-18-17(12-4-6-13(7-5-12)19(21,22)23)24-14(29-18)8-1-11(2-9-15(25)26)3-10-16(27)28/h4-7,11H,1-3,8-10H2,(H,25,26)(H,27,28)
InChIKeyWXVMRUIXDQSSLR-UHFFFAOYSA-N
MW478.26 g/mol
LogP5.40
Rot. Bonds10

About 4-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]heptanedioic acid

4-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]heptanedioic acid (PubChem CID 123494978) has the molecular formula C19H19BrF3NO5 and a molecular weight of 478.26 g/mol. Its IUPAC name is 4-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]heptanedioic acid.

Molecular Properties

Compound Name4-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]heptanedioic acid
PubChem CID123494978
Molecular FormulaC19H19BrF3NO5
Molecular Weight478.26 g/mol
Exact Mass477.04
IUPAC Name4-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]heptanedioic acid
SMILESO=C(O)CCC(CCC(=O)O)CCc1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1
InChIInChI=1S/C19H19BrF3NO5/c20-18-17(12-4-6-13(7-5-12)19(21,22)23)24-14(29-18)8-1-11(2-9-15(25)26)3-10-16(27)28/h4-7,11H,1-3,8-10H2,(H,25,26)(H,27,28)
InChIKeyWXVMRUIXDQSSLR-UHFFFAOYSA-N
XLogP5.40
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.26
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]methanol
CID 70981004
3-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propanoic acid
CID 115087405
[2-acetyloxy-3-bromo-3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propyl] acetate
CID 86718628
2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid
CID 10482264
3-[4-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]propanoic acid
CID 105423991
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide
CID 66574789
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-4-hydroxy-3-(hydroxymethyl)butoxy]-2,6-difluorobenzamide
CID 86718642
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
CID 4614
3-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid
CID 119089174
3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 89157118
2-[2-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]acetic acid
CID 154363492
3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115084171

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]heptanedioic acid?
The IUPAC name of 4-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]heptanedioic acid (CID 123494978) is 4-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]heptanedioic acid.
What is the SMILES notation for 4-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]heptanedioic acid?
The canonical SMILES for 4-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]heptanedioic acid is O=C(O)CCC(CCC(=O)O)CCc1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1.
What is the InChIKey of 4-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]heptanedioic acid?
The InChIKey is WXVMRUIXDQSSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF3NO5/c20-18-17(12-4-6-13(7-5-12)19(21,22)23)24-14(29-18)8-1-11(2-9-15(25)26)3-10-16(27)28/h4-7,11H,1-3,8-10H2,(H,25,26)(H,27,28).
What are the key properties of 4-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]heptanedioic acid?
4-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]heptanedioic acid has a molecular weight of 478.26 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]heptanedioic acid is sourced from PubChem (CID 123494978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).