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

C18H12ClNO5 — CID 126622361

IUPAC(2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(OC#Cc2nc3ccc(Cl)cc3o2)cc1)C(=O)O
InChIInChI=1S/C18H12ClNO5/c1-11(18(21)22)24-14-5-3-13(4-6-14)23-9-8-17-20-15-7-2-12(19)10-16(15)25-17/h2-7,10-11H,1H3,(H,21,22)/t11-/m1/s1
InChIKeyYRCZJVBLHQYPJD-LLVKDONJSA-N
MW357.75 g/mol
LogP3.72
Rot. Bonds4

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

(2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid (PubChem CID 126622361) has the molecular formula C18H12ClNO5 and a molecular weight of 357.75 g/mol. Its IUPAC name is (2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid
PubChem CID126622361
Molecular FormulaC18H12ClNO5
Molecular Weight357.75 g/mol
Exact Mass357.04
IUPAC Name(2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(OC#Cc2nc3ccc(Cl)cc3o2)cc1)C(=O)O
InChIInChI=1S/C18H12ClNO5/c1-11(18(21)22)24-14-5-3-13(4-6-14)23-9-8-17-20-15-7-2-12(19)10-16(15)25-17/h2-7,10-11H,1H3,(H,21,22)/t11-/m1/s1
InChIKeyYRCZJVBLHQYPJD-LLVKDONJSA-N
XLogP3.72
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid
CID 23500327
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
2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid
CID 10970039
(2R)-2-[4-(7-chloroquinoxalin-2-yl)oxyphenoxy]propanoic acid
CID 3246729
2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid
CID 70537526
ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid
CID 175014262
2-(3,4-dichlorophenoxy)propanoic acid;ethane
CID 142915874
butyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 90941759
2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
CID 67571013
(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
(2R)-N-(5-chloro-1,3-benzoxazol-2-yl)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-methylpropanamide
CID 68764158

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid (CID 126622361) is (2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid is C[C@@H](Oc1ccc(OC#Cc2nc3ccc(Cl)cc3o2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid?
The InChIKey is YRCZJVBLHQYPJD-LLVKDONJSA-N. The full InChI is InChI=1S/C18H12ClNO5/c1-11(18(21)22)24-14-5-3-13(4-6-14)23-9-8-17-20-15-7-2-12(19)10-16(15)25-17/h2-7,10-11H,1H3,(H,21,22)/t11-/m1/s1.
What are the key properties of (2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid?
(2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid has a molecular weight of 357.75 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid is sourced from PubChem (CID 126622361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).