[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate

C19H17BrCl2N2O4 — CID 17261812

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17BrCl2N2O4/c1-11-8-12(20)2-5-16(11)24-18(26)10-28-19(27)7-6-17(25)23-13-3-4-14(21)15(22)9-13/h2-5,8-9H,6-7,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyYCDQZVASHJGHOH-UHFFFAOYSA-N
MW488.17 g/mol
LogP4.96
Rot. Bonds7

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate (PubChem CID 17261812) has the molecular formula C19H17BrCl2N2O4 and a molecular weight of 488.17 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
PubChem CID17261812
Molecular FormulaC19H17BrCl2N2O4
Molecular Weight488.17 g/mol
Exact Mass485.97
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17BrCl2N2O4/c1-11-8-12(20)2-5-16(11)24-18(26)10-28-19(27)7-6-17(25)23-13-3-4-14(21)15(22)9-13/h2-5,8-9H,6-7,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyYCDQZVASHJGHOH-UHFFFAOYSA-N
XLogP4.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.17
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate with MolForge

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Related Compounds

[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate
CID 17261039
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 17259504
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-bromo-2-methylanilino)-4-oxobutanoate
CID 3446480
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 18285817
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751571
[2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate
CID 17258770
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654281
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 30051564
[2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate
CID 17258014
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 17258289

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate (CID 17261812) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate is Cc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate?
The InChIKey is YCDQZVASHJGHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrCl2N2O4/c1-11-8-12(20)2-5-16(11)24-18(26)10-28-19(27)7-6-17(25)23-13-3-4-14(21)15(22)9-13/h2-5,8-9H,6-7,10H2,1H3,(H,23,25)(H,24,26).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate has a molecular weight of 488.17 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate is sourced from PubChem (CID 17261812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).