ethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate

C13H14ClNO4 — CID 10636750

IUPACethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCCOC(=O)C(CC)n1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C13H14ClNO4/c1-3-9(12(16)18-4-2)15-10-7-8(14)5-6-11(10)19-13(15)17/h5-7,9H,3-4H2,1-2H3
InChIKeyJFFPIPWXHIJWRI-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.76
Rot. Bonds4

About ethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate

ethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate (PubChem CID 10636750) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate
PubChem CID10636750
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Nameethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCCOC(=O)C(CC)n1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C13H14ClNO4/c1-3-9(12(16)18-4-2)15-10-7-8(14)5-6-11(10)19-13(15)17/h5-7,9H,3-4H2,1-2H3
InChIKeyJFFPIPWXHIJWRI-UHFFFAOYSA-N
XLogP2.76
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid
CID 82344618
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
CID 82344620
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
ethyl 2-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)oxy]acetate
CID 70842795
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride
CID 12547768
methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate
CID 12961165
ethyl 2-(3,5-dichloro-2-oxo-1-pyridinyl)butanoate
CID 75537471
(4-methylphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate
CID 90213632
ethyl 2-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)-2-hydroxyacetate
CID 117416740
ethyl N-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]carbamate
CID 8986413
ethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate
CID 113316506
ethyl 2-(methylamino)-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetate
CID 116961355

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate?
The IUPAC name of ethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate (CID 10636750) is ethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate.
What is the SMILES notation for ethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate?
The canonical SMILES for ethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate is CCOC(=O)C(CC)n1c(=O)oc2ccc(Cl)cc21.
What is the InChIKey of ethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate?
The InChIKey is JFFPIPWXHIJWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-3-9(12(16)18-4-2)15-10-7-8(14)5-6-11(10)19-13(15)17/h5-7,9H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate?
ethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate has a molecular weight of 283.71 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoate is sourced from PubChem (CID 10636750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).