[2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate

C16H11ClN2O4 — CID 23999281

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncoc2c1)Nc1cccc(Cl)c1
InChIInChI=1S/C16H11ClN2O4/c17-11-2-1-3-12(7-11)19-15(20)8-22-16(21)10-4-5-13-14(6-10)23-9-18-13/h1-7,9H,8H2,(H,19,20)
InChIKeyAARZYZQHTYCUDV-UHFFFAOYSA-N
MW330.73 g/mol
LogP3.28
Rot. Bonds4

About [2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate

[2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate (PubChem CID 23999281) has the molecular formula C16H11ClN2O4 and a molecular weight of 330.73 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
PubChem CID23999281
Molecular FormulaC16H11ClN2O4
Molecular Weight330.73 g/mol
Exact Mass330.04
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncoc2c1)Nc1cccc(Cl)c1
InChIInChI=1S/C16H11ClN2O4/c17-11-2-1-3-12(7-11)19-15(20)8-22-16(21)10-4-5-13-14(6-10)23-9-18-13/h1-7,9H,8H2,(H,19,20)
InChIKeyAARZYZQHTYCUDV-UHFFFAOYSA-N
XLogP3.28
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
CID 23999305
5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid
CID 23744341
[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
[2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23859729
[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520717
[2-(4-methylanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23773443
[2-(3-chloroanilino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2600330
[2-(3-chloroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 1088651
[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491904
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 1,3-benzoxazole-6-carboxylate
CID 23831576
[2-(3-chloroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16503047
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 46860354

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate (CID 23999281) is [2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate is O=C(COC(=O)c1ccc2ncoc2c1)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate?
The InChIKey is AARZYZQHTYCUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O4/c17-11-2-1-3-12(7-11)19-15(20)8-22-16(21)10-4-5-13-14(6-10)23-9-18-13/h1-7,9H,8H2,(H,19,20).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate?
[2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate has a molecular weight of 330.73 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 23999281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).