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

C27H23Br2NO6 — CID 2831677

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate
SMILESCc1cccc(N(CC(=O)OCC(=O)c2ccc(Br)cc2)CC(=O)OCC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C27H23Br2NO6/c1-18-3-2-4-23(13-18)30(14-26(33)35-16-24(31)19-5-9-21(28)10-6-19)15-27(34)36-17-25(32)20-7-11-22(29)12-8-20/h2-13H,14-17H2,1H3
InChIKeyLAAOJJHJSMFFHV-UHFFFAOYSA-N
MW617.29 g/mol
LogP5.18
Rot. Bonds11

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

[2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate (PubChem CID 2831677) has the molecular formula C27H23Br2NO6 and a molecular weight of 617.29 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate
PubChem CID2831677
Molecular FormulaC27H23Br2NO6
Molecular Weight617.29 g/mol
Exact Mass614.99
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate
SMILESCc1cccc(N(CC(=O)OCC(=O)c2ccc(Br)cc2)CC(=O)OCC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C27H23Br2NO6/c1-18-3-2-4-23(13-18)30(14-26(33)35-16-24(31)19-5-9-21(28)10-6-19)15-27(34)36-17-25(32)20-7-11-22(29)12-8-20/h2-13H,14-17H2,1H3
InChIKeyLAAOJJHJSMFFHV-UHFFFAOYSA-N
XLogP5.18
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.29
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate with MolForge

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2399172
2-(4-Bromophenyl)-2-oxoethyl 4-(diphenylamino)-4-oxobutanoate
CID 1730976
[1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate
CID 135010472
ethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate
CID 146169614
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 1956965
[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 1956966
2-(4-Bromophenyl)-2-oxoethyl 2-[(4-fluorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2933567
[2-(N-ethylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2485606
methyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate
CID 91229008
N-[1-[2-(3-bromoanilino)-2-oxoethoxy]-2-oxo-2-phenylethyl]benzamide
CID 156754394
methyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate
CID 175359152
[2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 1216677

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate (CID 2831677) is [2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate is Cc1cccc(N(CC(=O)OCC(=O)c2ccc(Br)cc2)CC(=O)OCC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate?
The InChIKey is LAAOJJHJSMFFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2NO6/c1-18-3-2-4-23(13-18)30(14-26(33)35-16-24(31)19-5-9-21(28)10-6-19)15-27(34)36-17-25(32)20-7-11-22(29)12-8-20/h2-13H,14-17H2,1H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate has a molecular weight of 617.29 g/mol, XLogP of 5.18, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate is sourced from PubChem (CID 2831677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).