2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate

C34H28Cl2N2O10 — CID 67616847

IUPAC2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)O.CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1
InChIInChI=1S/C18H16ClNO5.C16H12ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18;1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h4-11H,3H2,1-2H3;2-9H,1H3,(H,19,20)
InChIKeyIWFXDLKCZVQFOJ-UHFFFAOYSA-N
MW695.51 g/mol
LogP8.73
Rot. Bonds11

About 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate

2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate (PubChem CID 67616847) has the molecular formula C34H28Cl2N2O10 and a molecular weight of 695.51 g/mol. Its IUPAC name is 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate.

Molecular Properties

Compound Name2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
PubChem CID67616847
Molecular FormulaC34H28Cl2N2O10
Molecular Weight695.51 g/mol
Exact Mass694.11
IUPAC Name2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)O.CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1
InChIInChI=1S/C18H16ClNO5.C16H12ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18;1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h4-11H,3H2,1-2H3;2-9H,1H3,(H,19,20)
InChIKeyIWFXDLKCZVQFOJ-UHFFFAOYSA-N
XLogP8.73
TPSA152.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.51
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The IUPAC name of 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate (CID 67616847) is 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate.
What is the SMILES notation for 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The canonical SMILES for 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate is CC(Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)O.CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1.
What is the InChIKey of 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The InChIKey is IWFXDLKCZVQFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5.C16H12ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18;1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h4-11H,3H2,1-2H3;2-9H,1H3,(H,19,20).
What are the key properties of 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate has a molecular weight of 695.51 g/mol, XLogP of 8.73, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate is sourced from PubChem (CID 67616847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).