[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

C21H22FNO4 — CID 9386882

IUPAC[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1F
InChIInChI=1S/C21H22FNO4/c1-13-5-6-15(11-17(13)22)20(26)27-12-18(24)23-19(25)14-7-9-16(10-8-14)21(2,3)4/h5-11H,12H2,1-4H3,(H,23,24,25)
InChIKeyQGBIPGRLIKHSCD-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.55
Rot. Bonds4

About [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386882) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386882
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1F
InChIInChI=1S/C21H22FNO4/c1-13-5-6-15(11-17(13)22)20(26)27-12-18(24)23-19(25)14-7-9-16(10-8-14)21(2,3)4/h5-11H,12H2,1-4H3,(H,23,24,25)
InChIKeyQGBIPGRLIKHSCD-UHFFFAOYSA-N
XLogP3.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.55
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] 4-bromobenzoate
CID 7889691
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525
(2-benzamido-2-oxoethyl) 3-fluoro-4-methoxybenzoate
CID 8702579
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7769376
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40721484
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] propanoate
CID 7851351
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950882

Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9386882) is [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1F.
What is the InChIKey of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is QGBIPGRLIKHSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-13-5-6-15(11-17(13)22)20(26)27-12-18(24)23-19(25)14-7-9-16(10-8-14)21(2,3)4/h5-11H,12H2,1-4H3,(H,23,24,25).
What are the key properties of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 371.41 g/mol, XLogP of 3.55, 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] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).