2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid

C20H14BrClF2N2O5 — CID 130301520

IUPAC2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid
SMILESNC(=O)c1c(F)ccc(OCCC(C(=O)O)c2nc(-c3ccc(Cl)cc3)c(Br)o2)c1F
InChIInChI=1S/C20H14BrClF2N2O5/c21-17-16(9-1-3-10(22)4-2-9)26-19(31-17)11(20(28)29)7-8-30-13-6-5-12(23)14(15(13)24)18(25)27/h1-6,11H,7-8H2,(H2,25,27)(H,28,29)
InChIKeyGGHPTACXXLDSGH-UHFFFAOYSA-N
MW515.69 g/mol
LogP4.77
Rot. Bonds8

About 2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid

2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid (PubChem CID 130301520) has the molecular formula C20H14BrClF2N2O5 and a molecular weight of 515.69 g/mol. Its IUPAC name is 2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid.

Molecular Properties

Compound Name2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid
PubChem CID130301520
Molecular FormulaC20H14BrClF2N2O5
Molecular Weight515.69 g/mol
Exact Mass513.97
IUPAC Name2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid
SMILESNC(=O)c1c(F)ccc(OCCC(C(=O)O)c2nc(-c3ccc(Cl)cc3)c(Br)o2)c1F
InChIInChI=1S/C20H14BrClF2N2O5/c21-17-16(9-1-3-10(22)4-2-9)26-19(31-17)11(20(28)29)7-8-30-13-6-5-12(23)14(15(13)24)18(25)27/h1-6,11H,7-8H2,(H2,25,27)(H,28,29)
InChIKeyGGHPTACXXLDSGH-UHFFFAOYSA-N
XLogP4.77
TPSA115.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.69
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid?
The IUPAC name of 2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid (CID 130301520) is 2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid.
What is the SMILES notation for 2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid?
The canonical SMILES for 2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid is NC(=O)c1c(F)ccc(OCCC(C(=O)O)c2nc(-c3ccc(Cl)cc3)c(Br)o2)c1F.
What is the InChIKey of 2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid?
The InChIKey is GGHPTACXXLDSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClF2N2O5/c21-17-16(9-1-3-10(22)4-2-9)26-19(31-17)11(20(28)29)7-8-30-13-6-5-12(23)14(15(13)24)18(25)27/h1-6,11H,7-8H2,(H2,25,27)(H,28,29).
What are the key properties of 2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid?
2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid has a molecular weight of 515.69 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid is sourced from PubChem (CID 130301520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).