[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate

C20H20BrNO4 — CID 7889691

IUPAC[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate
SMILESCC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H20BrNO4/c1-20(2,3)15-8-4-13(5-9-15)18(24)22-17(23)12-26-19(25)14-6-10-16(21)11-7-14/h4-11H,12H2,1-3H3,(H,22,23,24)
InChIKeyYIBXRDPLAOSNEW-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.86
Rot. Bonds4

About [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate

[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate (PubChem CID 7889691) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate
PubChem CID7889691
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate
SMILESCC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H20BrNO4/c1-20(2,3)15-8-4-13(5-9-15)18(24)22-17(23)12-26-19(25)14-6-10-16(21)11-7-14/h4-11H,12H2,1-3H3,(H,22,23,24)
InChIKeyYIBXRDPLAOSNEW-UHFFFAOYSA-N
XLogP3.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-methylbenzoate
CID 7696392
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] propanoate
CID 7851351
[2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate
CID 2625657
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386882
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950882
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] furan-2-carboxylate
CID 7814464
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate
CID 2489555
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 7891349
[2-(2-methoxyethylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631759
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8760032
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2,3-dichlorobenzoate
CID 7722764
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7769376

Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate (CID 7889691) is [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate is CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate?
The InChIKey is YIBXRDPLAOSNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-20(2,3)15-8-4-13(5-9-15)18(24)22-17(23)12-26-19(25)14-6-10-16(21)11-7-14/h4-11H,12H2,1-3H3,(H,22,23,24).
What are the key properties of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate?
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate has a molecular weight of 418.29 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 7889691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).