[2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate

C17H16BrNO4 — CID 7488892

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO4/c1-22-10-12-2-4-13(5-3-12)17(21)23-11-16(20)19-15-8-6-14(18)7-9-15/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyWUBSNUILTAIKPN-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.39
Rot. Bonds6

About [2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate

[2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate (PubChem CID 7488892) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
PubChem CID7488892
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO4/c1-22-10-12-2-4-13(5-3-12)17(21)23-11-16(20)19-15-8-6-14(18)7-9-15/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyWUBSNUILTAIKPN-UHFFFAOYSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588571
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methoxymethyl)benzoate
CID 7588473
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488942
[2-(3-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588243
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488916
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 43024245
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate
CID 31656164
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986523
[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 4-bromobenzoate
CID 55318570

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate (CID 7488892) is [2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate is COCc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate?
The InChIKey is WUBSNUILTAIKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-22-10-12-2-4-13(5-3-12)17(21)23-11-16(20)19-15-8-6-14(18)7-9-15/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate?
[2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate has a molecular weight of 378.22 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate is sourced from PubChem (CID 7488892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).