[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate

C17H15BrClNO3 — CID 7825839

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C17H15BrClNO3/c1-11-14(19)3-2-4-15(11)20-16(21)10-23-17(22)9-12-5-7-13(18)8-6-12/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyIFPBCOCQRRYXKQ-UHFFFAOYSA-N
MW396.67 g/mol
LogP4.14
Rot. Bonds5

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate (PubChem CID 7825839) has the molecular formula C17H15BrClNO3 and a molecular weight of 396.67 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
PubChem CID7825839
Molecular FormulaC17H15BrClNO3
Molecular Weight396.67 g/mol
Exact Mass394.99
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C17H15BrClNO3/c1-11-14(19)3-2-4-15(11)20-16(21)10-23-17(22)9-12-5-7-13(18)8-6-12/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyIFPBCOCQRRYXKQ-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556272
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 27778647
[2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2570002
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2544642
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724950
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(4-bromophenyl)acetate
CID 2378757
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 4853895
[2-(2-chloroanilino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608586
N-(3-chloro-2-methylphenyl)-2-(4-hydroxyphenyl)acetamide
CID 78838854
2-[(4-bromophenyl)methyl-methylamino]-N-(3-chloro-2-methylphenyl)acetamide
CID 2657306
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982074
2-(4-bromophenyl)-N-(2,3-dichlorophenyl)acetamide
CID 1346170

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate (CID 7825839) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate is Cc1c(Cl)cccc1NC(=O)COC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate?
The InChIKey is IFPBCOCQRRYXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO3/c1-11-14(19)3-2-4-15(11)20-16(21)10-23-17(22)9-12-5-7-13(18)8-6-12/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate has a molecular weight of 396.67 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 7825839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).