[2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate

C15H10BrCl2NO3 — CID 7724337

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
SMILESO=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1ccc(Br)cc1
InChIInChI=1S/C15H10BrCl2NO3/c16-10-1-3-13(4-2-10)19-14(20)8-22-15(21)9-5-11(17)7-12(18)6-9/h1-7H,8H2,(H,19,20)
InChIKeyORWAWLMDLIVJTG-UHFFFAOYSA-N
MW403.06 g/mol
LogP4.55
Rot. Bonds4

About [2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate

[2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate (PubChem CID 7724337) has the molecular formula C15H10BrCl2NO3 and a molecular weight of 403.06 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
PubChem CID7724337
Molecular FormulaC15H10BrCl2NO3
Molecular Weight403.06 g/mol
Exact Mass400.92
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
SMILESO=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1ccc(Br)cc1
InChIInChI=1S/C15H10BrCl2NO3/c16-10-1-3-13(4-2-10)19-14(20)8-22-15(21)9-5-11(17)7-12(18)6-9/h1-7H,8H2,(H,19,20)
InChIKeyORWAWLMDLIVJTG-UHFFFAOYSA-N
XLogP4.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.06
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23964545
[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571645
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3,5-dichlorobenzoate
CID 7665105
4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296675
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570281
[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7824538
[2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488892
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate
CID 2625811
[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3635344
[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
[2-(4-bromoanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536586

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate (CID 7724337) is [2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate is O=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate?
The InChIKey is ORWAWLMDLIVJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl2NO3/c16-10-1-3-13(4-2-10)19-14(20)8-22-15(21)9-5-11(17)7-12(18)6-9/h1-7H,8H2,(H,19,20).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate?
[2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate has a molecular weight of 403.06 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate is sourced from PubChem (CID 7724337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).