(4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate

C21H23F2NO3 — CID 24657081

IUPAC(4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)CCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H23F2NO3/c1-13-11-14(21(2,3)4)5-8-18(13)27-19(25)9-10-24-20(26)16-7-6-15(22)12-17(16)23/h5-8,11-12H,9-10H2,1-4H3,(H,24,26)
InChIKeyZKRLXVFDSADHII-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.30
Rot. Bonds5

About (4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate

(4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate (PubChem CID 24657081) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is (4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate
PubChem CID24657081
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Name(4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)CCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H23F2NO3/c1-13-11-14(21(2,3)4)5-8-18(13)27-19(25)9-10-24-20(26)16-7-6-15(22)12-17(16)23/h5-8,11-12H,9-10H2,1-4H3,(H,24,26)
InChIKeyZKRLXVFDSADHII-UHFFFAOYSA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30315978
(4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 24656466
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 46816277
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 34715649
2,4-difluoro-N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]benzamide
CID 43039090
2,4-difluoro-N-[3-oxo-3-(2,2,2-trifluoroethylamino)propyl]benzamide
CID 78802712
4-tert-butyl-N-[2-(2,4-difluorophenoxy)ethyl]benzamide
CID 113102340
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 51256909
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30316161
2,4-difluoro-N-[3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide
CID 29469634
N-(3-bromobutyl)-2,4-difluorobenzamide
CID 114312638
2,4-difluoro-N-[3-[1-(4-methylphenyl)ethylamino]-3-oxopropyl]benzamide
CID 46586720

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate?
The IUPAC name of (4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate (CID 24657081) is (4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate.
What is the SMILES notation for (4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate?
The canonical SMILES for (4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate is Cc1cc(C(C)(C)C)ccc1OC(=O)CCNC(=O)c1ccc(F)cc1F.
What is the InChIKey of (4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate?
The InChIKey is ZKRLXVFDSADHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-13-11-14(21(2,3)4)5-8-18(13)27-19(25)9-10-24-20(26)16-7-6-15(22)12-17(16)23/h5-8,11-12H,9-10H2,1-4H3,(H,24,26).
What are the key properties of (4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate?
(4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate has a molecular weight of 375.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate is sourced from PubChem (CID 24657081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).