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

C32H24Cl2N2O10 — CID 23500327

IUPAC2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid
SMILESCC(Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)O.CC(Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)O
InChIInChI=1S/2C16H12ClNO5/c2*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/h2*2-9H,1H3,(H,19,20)
InChIKeyRRNADTMHJHNVHW-UHFFFAOYSA-N
MW667.45 g/mol
LogP8.25
Rot. Bonds10

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

2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid (PubChem CID 23500327) has the molecular formula C32H24Cl2N2O10 and a molecular weight of 667.45 g/mol. Its IUPAC name is 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid
PubChem CID23500327
Molecular FormulaC32H24Cl2N2O10
Molecular Weight667.45 g/mol
Exact Mass666.08
IUPAC Name2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid
SMILESCC(Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)O.CC(Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)O
InChIInChI=1S/2C16H12ClNO5/c2*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/h2*2-9H,1H3,(H,19,20)
InChIKeyRRNADTMHJHNVHW-UHFFFAOYSA-N
XLogP8.25
TPSA163.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.45
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid
CID 175014262
butyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 90941759
6-chloro-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-1,3-benzoxazole
CID 86114524
(2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-methylpropanamide
CID 68764158
(2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-prop-2-ynoxypropanamide
CID 71815199
(2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]propanamide
CID 141378389
[4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 20501991
(2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid
CID 126622361
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid
CID 70136379
[butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 57255601
2-(4-chlorophenoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690057

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid (CID 23500327) is 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid is CC(Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)O.CC(Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid?
The InChIKey is RRNADTMHJHNVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12ClNO5/c2*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/h2*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?
2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid has a molecular weight of 667.45 g/mol, XLogP of 8.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 23500327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).