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

C21H22ClNO7 — CID 175014262

IUPACethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid
SMILESCCC(=O)O.CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1
InChIInChI=1S/C18H16ClNO5.C3H6O2/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;1-2-3(4)5/h4-11H,3H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyLTGQEQRJZKVWAW-UHFFFAOYSA-N
MW435.86 g/mol
LogP5.08
Rot. Bonds7

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

ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid (PubChem CID 175014262) has the molecular formula C21H22ClNO7 and a molecular weight of 435.86 g/mol. Its IUPAC name is ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid.

Molecular Properties

Compound Nameethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid
PubChem CID175014262
Molecular FormulaC21H22ClNO7
Molecular Weight435.86 g/mol
Exact Mass435.11
IUPAC Nameethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid
SMILESCCC(=O)O.CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1
InChIInChI=1S/C18H16ClNO5.C3H6O2/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;1-2-3(4)5/h4-11H,3H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyLTGQEQRJZKVWAW-UHFFFAOYSA-N
XLogP5.08
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.86
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid?
The IUPAC name of ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid (CID 175014262) is ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid.
What is the SMILES notation for ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid?
The canonical SMILES for ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid is CCC(=O)O.CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1.
What is the InChIKey of ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid?
The InChIKey is LTGQEQRJZKVWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5.C3H6O2/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;1-2-3(4)5/h4-11H,3H2,1-2H3;2H2,1H3,(H,4,5).
What are the key properties of ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid?
ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid has a molecular weight of 435.86 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid is sourced from PubChem (CID 175014262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).