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

C20H20ClNO5 — CID 90941759

IUPACbutyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
SMILESCCCCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1
InChIInChI=1S/C20H20ClNO5/c1-3-4-11-24-19(23)13(2)25-15-6-8-16(9-7-15)26-20-22-17-10-5-14(21)12-18(17)27-20/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyQKUUEDLFLFSKER-UHFFFAOYSA-N
MW389.84 g/mol
LogP5.38
Rot. Bonds8

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

butyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate (PubChem CID 90941759) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is butyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate.

Molecular Properties

Compound Namebutyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
PubChem CID90941759
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Namebutyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
SMILESCCCCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1
InChIInChI=1S/C20H20ClNO5/c1-3-4-11-24-19(23)13(2)25-15-6-8-16(9-7-15)26-20-22-17-10-5-14(21)12-18(17)27-20/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyQKUUEDLFLFSKER-UHFFFAOYSA-N
XLogP5.38
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.84
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;propanoic acid
CID 175014262
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-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid
CID 23500327
[4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 20501991
[butanoyl(cyano)amino] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 57255601
(2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-prop-2-ynoxypropanamide
CID 71815199
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-[(2-chloro-1,3-thiazol-5-yl)methoxy]propanamide
CID 141378389
methyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 54135021
6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline
CID 175335419
2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-5-phenylmethoxypentanoic acid
CID 70460928

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The IUPAC name of butyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate (CID 90941759) is butyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate.
What is the SMILES notation for butyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The canonical SMILES for butyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate is CCCCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1.
What is the InChIKey of butyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The InChIKey is QKUUEDLFLFSKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-3-4-11-24-19(23)13(2)25-15-6-8-16(9-7-15)26-20-22-17-10-5-14(21)12-18(17)27-20/h5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of butyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
butyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate has a molecular weight of 389.84 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate is sourced from PubChem (CID 90941759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).