phenyl 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate

C14H8ClNO4 — CID 555874

IUPACphenyl 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate
SMILESO=C(Oc1ccccc1)n1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C14H8ClNO4/c15-9-6-7-12-11(8-9)16(14(18)20-12)13(17)19-10-4-2-1-3-5-10/h1-8H
InChIKeyFYDGHUOMMFLMLH-UHFFFAOYSA-N
MW289.67 g/mol
LogP3.30
Rot. Bonds1

About phenyl 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate

phenyl 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate (PubChem CID 555874) has the molecular formula C14H8ClNO4 and a molecular weight of 289.67 g/mol. Its IUPAC name is phenyl 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate.

Molecular Properties

Compound Namephenyl 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate
PubChem CID555874
Molecular FormulaC14H8ClNO4
Molecular Weight289.67 g/mol
Exact Mass289.01
IUPAC Namephenyl 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate
SMILESO=C(Oc1ccccc1)n1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C14H8ClNO4/c15-9-6-7-12-11(8-9)16(14(18)20-12)13(17)19-10-4-2-1-3-5-10/h1-8H
InChIKeyFYDGHUOMMFLMLH-UHFFFAOYSA-N
XLogP3.30
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.67
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Chlorzoxazone
CID 2733
6-Chloro-2,3-dihydrobenzoxazol-2-one
CID 29858
3(2H)-Benzoxazolecarboxylic acid, 2-oxo-, ethyl ester
CID 28445
2-Benzoxazolinone, 5-chloro-3-(morpholinomethyl)-
CID 27842
3-Benzoxazolinecarboxylic acid, 5-chloro-2-oxo-, ethyl ester
CID 212810
2-Benzoxazolinone, 5-chloro-3-methyl-
CID 22033
2-Benzoxazolinone, 5-chloro-3-ethyl-
CID 22034
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-phenylacetamide
CID 70689087
N-(3-chlorophenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 892452
3-(3-Chlorobenzyl)-2,3-dihydro-1,3-benzoxazol-2-one
CID 2744506
2-(5-chloro-2-oxobenzo[d]oxazol-3(2H)-yl)-N-cyclohexylacetamide
CID 16456960
5-chloro-3-(3-oxo-3-(4-phenylpiperazin-1-yl)propyl)benzo[d]oxazol-2(3H)-one
CID 8037985

Frequently Asked Questions

What is the IUPAC name of phenyl 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate?
The IUPAC name of phenyl 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate (CID 555874) is phenyl 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate.
What is the SMILES notation for phenyl 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate?
The canonical SMILES for phenyl 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate is O=C(Oc1ccccc1)n1c(=O)oc2ccc(Cl)cc21.
What is the InChIKey of phenyl 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate?
The InChIKey is FYDGHUOMMFLMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO4/c15-9-6-7-12-11(8-9)16(14(18)20-12)13(17)19-10-4-2-1-3-5-10/h1-8H.
What are the key properties of phenyl 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate?
phenyl 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate has a molecular weight of 289.67 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate is sourced from PubChem (CID 555874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).