ethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate

C14H16BrNO5 — CID 177200529

IUPACethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate
SMILESCCOC(=O)CCOCCn1c(=O)oc2ccc(Br)cc21
InChIInChI=1S/C14H16BrNO5/c1-2-20-13(17)5-7-19-8-6-16-11-9-10(15)3-4-12(11)21-14(16)18/h3-4,9H,2,5-8H2,1H3
InChIKeyHJECZKFDVVFERC-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.33
Rot. Bonds7

About ethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate

ethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate (PubChem CID 177200529) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is ethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate
PubChem CID177200529
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Nameethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate
SMILESCCOC(=O)CCOCCn1c(=O)oc2ccc(Br)cc21
InChIInChI=1S/C14H16BrNO5/c1-2-20-13(17)5-7-19-8-6-16-11-9-10(15)3-4-12(11)21-14(16)18/h3-4,9H,2,5-8H2,1H3
InChIKeyHJECZKFDVVFERC-UHFFFAOYSA-N
XLogP2.33
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.33
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

5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one
CID 169260396
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one
CID 79788147
5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
CID 118253847
(4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725724
6-bromo-3-butyl-1,3-benzoxazol-2-one
CID 3121349
ethyl 3-[5-chloro-7-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanoate
CID 10927669
ethyl 2-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)-2-hydroxyacetate
CID 117416740
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
ethyl 4-[8-(4-chloroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate
CID 122188320
4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid
CID 82097971

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate?
The IUPAC name of ethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate (CID 177200529) is ethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate.
What is the SMILES notation for ethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate?
The canonical SMILES for ethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate is CCOC(=O)CCOCCn1c(=O)oc2ccc(Br)cc21.
What is the InChIKey of ethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate?
The InChIKey is HJECZKFDVVFERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-2-20-13(17)5-7-19-8-6-16-11-9-10(15)3-4-12(11)21-14(16)18/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate?
ethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate has a molecular weight of 358.19 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate is sourced from PubChem (CID 177200529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).