[2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate

C17H13BrClNO4 — CID 7950588

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2cc(Br)ccc2Cl)c1
InChIInChI=1S/C17H13BrClNO4/c1-10(21)11-3-2-4-13(7-11)20-16(22)9-24-17(23)14-8-12(18)5-6-15(14)19/h2-8H,9H2,1H3,(H,20,22)
InChIKeyPTBKBEQJKCZYIO-UHFFFAOYSA-N
MW410.65 g/mol
LogP4.10
Rot. Bonds5

About [2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate

[2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate (PubChem CID 7950588) has the molecular formula C17H13BrClNO4 and a molecular weight of 410.65 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
PubChem CID7950588
Molecular FormulaC17H13BrClNO4
Molecular Weight410.65 g/mol
Exact Mass408.97
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2cc(Br)ccc2Cl)c1
InChIInChI=1S/C17H13BrClNO4/c1-10(21)11-3-2-4-13(7-11)20-16(22)9-24-17(23)14-8-12(18)5-6-15(14)19/h2-8H,9H2,1H3,(H,20,22)
InChIKeyPTBKBEQJKCZYIO-UHFFFAOYSA-N
XLogP4.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.65
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2339779
[2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149168
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(3-acetamidoanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7722951
[2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723782
[2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571699
[2-(3-acetylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2336326
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2082816
[2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2467619
[2-(3-acetylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607199
[2-(3-methylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624326

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate (CID 7950588) is [2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate is CC(=O)c1cccc(NC(=O)COC(=O)c2cc(Br)ccc2Cl)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The InChIKey is PTBKBEQJKCZYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO4/c1-10(21)11-3-2-4-13(7-11)20-16(22)9-24-17(23)14-8-12(18)5-6-15(14)19/h2-8H,9H2,1H3,(H,20,22).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate?
[2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate has a molecular weight of 410.65 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 7950588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).