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

C18H16ClNO5 — CID 13022500

IUPACethyl (2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1
InChIInChI=1S/C18H16ClNO5/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/h4-11H,3H2,1-2H3/t11-/m0/s1
InChIKeyPQKBPHSEKWERTG-NSHDSACASA-N
MW361.78 g/mol
LogP4.60
Rot. Bonds6

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

ethyl (2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate (PubChem CID 13022500) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
PubChem CID13022500
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Nameethyl (2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1
InChIInChI=1S/C18H16ClNO5/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/h4-11H,3H2,1-2H3/t11-/m0/s1
InChIKeyPQKBPHSEKWERTG-NSHDSACASA-N
XLogP4.60
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Fenoxaprop-ethyl
CID 47938
Fenoxaprop-P-ethyl
CID 91707
Fenoxaprop P
CID 11949285
Fenoxaprop
CID 86134
Metamifop
CID 11636326
Phenol, 4-((6-chloro-2-benzoxazolyl)oxy)-
CID 155475
2-{4-[2-(Morpholin-4-yl)ethoxy]phenoxy}-1,3-benzoxazole
CID 24901582
Fenoxaprop, (-)-
CID 13309797
Eclazolast
CID 54550
2-[4-[(5-Chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid
CID 11034991
2-[(4-Chlorophenoxy)methyl]-1,3-benzoxazole
CID 23763362
5-Chloro-2-(phenoxymethyl)-1,3-benzoxazole
CID 44429458

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The IUPAC name of ethyl (2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate (CID 13022500) is ethyl (2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate.
What is the SMILES notation for ethyl (2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The canonical SMILES for ethyl (2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate is CCOC(=O)[C@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1.
What is the InChIKey of ethyl (2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The InChIKey is PQKBPHSEKWERTG-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClNO5/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/h4-11H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
ethyl (2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate has a molecular weight of 361.78 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate is sourced from PubChem (CID 13022500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).