[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate

C17H12ClFN2O4 — CID 23887988

IUPAC[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
SMILESCC(OC(=O)c1ccc2ocnc2c1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H12ClFN2O4/c1-9(16(22)21-11-3-4-13(19)12(18)7-11)25-17(23)10-2-5-15-14(6-10)20-8-24-15/h2-9H,1H3,(H,21,22)
InChIKeyOLKVTNYSXBWBHA-UHFFFAOYSA-N
MW362.74 g/mol
LogP3.80
Rot. Bonds4

About [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate

[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate (PubChem CID 23887988) has the molecular formula C17H12ClFN2O4 and a molecular weight of 362.74 g/mol. Its IUPAC name is [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
PubChem CID23887988
Molecular FormulaC17H12ClFN2O4
Molecular Weight362.74 g/mol
Exact Mass362.05
IUPAC Name[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
SMILESCC(OC(=O)c1ccc2ocnc2c1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H12ClFN2O4/c1-9(16(22)21-11-3-4-13(19)12(18)7-11)25-17(23)10-2-5-15-14(6-10)20-8-24-15/h2-9H,1H3,(H,21,22)
InChIKeyOLKVTNYSXBWBHA-UHFFFAOYSA-N
XLogP3.80
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23971984
N-(3-chloro-4-fluorophenyl)-1,3-benzoxazole-5-carboxamide
CID 110388195
[1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23803073
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40753405
[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23916073
[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23773895
[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 1342583
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619600
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578440
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959139
[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23943851
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate?
The IUPAC name of [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate (CID 23887988) is [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate?
The canonical SMILES for [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate is CC(OC(=O)c1ccc2ocnc2c1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate?
The InChIKey is OLKVTNYSXBWBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O4/c1-9(16(22)21-11-3-4-13(19)12(18)7-11)25-17(23)10-2-5-15-14(6-10)20-8-24-15/h2-9H,1H3,(H,21,22).
What are the key properties of [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate?
[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate has a molecular weight of 362.74 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 23887988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).