[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate

C17H16BrNO5 — CID 2516602

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)Nc2cccc(Br)c2)c1
InChIInChI=1S/C17H16BrNO5/c1-22-14-6-11(7-15(9-14)23-2)17(21)24-10-16(20)19-13-5-3-4-12(18)8-13/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyVYFLBLFNRGNUGU-UHFFFAOYSA-N
MW394.22 g/mol
LogP3.26
Rot. Bonds6

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

[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate (PubChem CID 2516602) has the molecular formula C17H16BrNO5 and a molecular weight of 394.22 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
PubChem CID2516602
Molecular FormulaC17H16BrNO5
Molecular Weight394.22 g/mol
Exact Mass393.02
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)Nc2cccc(Br)c2)c1
InChIInChI=1S/C17H16BrNO5/c1-22-14-6-11(7-15(9-14)23-2)17(21)24-10-16(20)19-13-5-3-4-12(18)8-13/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyVYFLBLFNRGNUGU-UHFFFAOYSA-N
XLogP3.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 50929518
[2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991384
[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7824538
[2-(3-bromoanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628239
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 17396359
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582238
[2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7666010
[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8528824
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
CID 9017331
[2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413271
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate (CID 2516602) is [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC(=O)Nc2cccc(Br)c2)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate?
The InChIKey is VYFLBLFNRGNUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5/c1-22-14-6-11(7-15(9-14)23-2)17(21)24-10-16(20)19-13-5-3-4-12(18)8-13/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate?
[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate has a molecular weight of 394.22 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 2516602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).