2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate

C51H45Cl3F3N3O9 — CID 161491818

IUPAC2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate
SMILESCC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1.CCOC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1.COC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClFNO3.C17H15ClFNO3.C16H13ClFNO3/c1-3-24-18(23)12(2)21(14-9-10-16(20)15(19)11-14)17(22)13-7-5-4-6-8-13;1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12;1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h4-12H,3H2,1-2H3;3-11H,1-2H3;2-10H,1H3,(H,21,22)
InChIKeyWFSBBQSPVHOQMW-UHFFFAOYSA-N
MW1007.29 g/mol
LogP11.36
Rot. Bonds13

About 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate

2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate (PubChem CID 161491818) has the molecular formula C51H45Cl3F3N3O9 and a molecular weight of 1007.29 g/mol. Its IUPAC name is 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate.

Molecular Properties

Compound Name2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate
PubChem CID161491818
Molecular FormulaC51H45Cl3F3N3O9
Molecular Weight1007.29 g/mol
Exact Mass1005.22
IUPAC Name2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate
SMILESCC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1.CCOC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1.COC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClFNO3.C17H15ClFNO3.C16H13ClFNO3/c1-3-24-18(23)12(2)21(14-9-10-16(20)15(19)11-14)17(22)13-7-5-4-6-8-13;1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12;1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h4-12H,3H2,1-2H3;3-11H,1-2H3;2-10H,1H3,(H,21,22)
InChIKeyWFSBBQSPVHOQMW-UHFFFAOYSA-N
XLogP11.36
TPSA150.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.29
LogP ≤ 511.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid
CID 100924231
N-(3-chloro-4-fluorophenyl)-N-(1-morpholin-4-yl-1-oxopropan-2-yl)benzamide
CID 44721418
N-(3-chloro-4-fluorophenyl)-N-pentan-3-ylbutanamide
CID 71107591
(2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid
CID 70230436
4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide
CID 115156319
ethyl 2-[N-acetyl-3-(dimethylamino)anilino]propanoate
CID 174372442
3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid
CID 82319440
ethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate
CID 113070202
2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid
CID 115179227
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
methyl 2-(2,6-dichloro-N-(2-fluoroacetyl)anilino)propanoate
CID 21427650
methyl (2S)-2-[benzoyl(furan-2-yl)amino]propanoate
CID 70397123

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate?
The IUPAC name of 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate (CID 161491818) is 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate.
What is the SMILES notation for 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate?
The canonical SMILES for 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate is CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1.CCOC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1.COC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate?
The InChIKey is WFSBBQSPVHOQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3.C17H15ClFNO3.C16H13ClFNO3/c1-3-24-18(23)12(2)21(14-9-10-16(20)15(19)11-14)17(22)13-7-5-4-6-8-13;1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12;1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h4-12H,3H2,1-2H3;3-11H,1-2H3;2-10H,1H3,(H,21,22).
What are the key properties of 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate?
2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate has a molecular weight of 1007.29 g/mol, XLogP of 11.36, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate is sourced from PubChem (CID 161491818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).