2-[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid

C16H12ClNO5 — CID 11034991

IUPAC2-[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid
SMILESCC(Oc1ccc(Oc2nc3cc(Cl)ccc3o2)cc1)C(=O)O
InChIInChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-8-10(17)2-7-14(13)23-16/h2-9H,1H3,(H,19,20)
InChIKeyNEMKSHQHJCMJBH-UHFFFAOYSA-N
MW333.73 g/mol
LogP4.13
Rot. Bonds5

About 2-[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid

2-[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid (PubChem CID 11034991) has the molecular formula C16H12ClNO5 and a molecular weight of 333.73 g/mol. Its IUPAC name is 2-[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid
PubChem CID11034991
Molecular FormulaC16H12ClNO5
Molecular Weight333.73 g/mol
Exact Mass333.04
IUPAC Name2-[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid
SMILESCC(Oc1ccc(Oc2nc3cc(Cl)ccc3o2)cc1)C(=O)O
InChIInChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-8-10(17)2-7-14(13)23-16/h2-9H,1H3,(H,19,20)
InChIKeyNEMKSHQHJCMJBH-UHFFFAOYSA-N
XLogP4.13
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid (CID 11034991) is 2-[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid is CC(Oc1ccc(Oc2nc3cc(Cl)ccc3o2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid?
The InChIKey is NEMKSHQHJCMJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-8-10(17)2-7-14(13)23-16/h2-9H,1H3,(H,19,20).
What are the key properties of 2-[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid?
2-[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid has a molecular weight of 333.73 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid is sourced from PubChem (CID 11034991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).