ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate

C12H12ClNO4 — CID 121014059

IUPACethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCCOC(=O)CCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO4/c1-2-17-11(15)5-6-14-9-4-3-8(13)7-10(9)18-12(14)16/h3-4,7H,2,5-6H2,1H3
InChIKeyPQWDZSQLFKDMKR-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.20
Rot. Bonds4

About ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate

ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 121014059) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID121014059
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Nameethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCCOC(=O)CCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO4/c1-2-17-11(15)5-6-14-9-4-3-8(13)7-10(9)18-12(14)16/h3-4,7H,2,5-6H2,1H3
InChIKeyPQWDZSQLFKDMKR-UHFFFAOYSA-N
XLogP2.20
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazol-2-one
CID 27670432
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 24522509
ethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
CID 9228382
ethyl N-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]carbamate
CID 8986413
3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
CID 9036821
methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
CID 9278128
naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18208366
[2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 43051005
6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one
CID 56813513
(3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18207225
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 9379074
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 9138610

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 121014059) is ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate is CCOC(=O)CCn1c(=O)oc2cc(Cl)ccc21.
What is the InChIKey of ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is PQWDZSQLFKDMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-2-17-11(15)5-6-14-9-4-3-8(13)7-10(9)18-12(14)16/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 269.68 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 121014059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).