ethyl 6-(4-bromophenyl)-2-(2-methoxyanilino)-2-(trifluoromethyl)hexa-3,5-diynoate

C22H17BrF3NO3 — CID 102294051

IUPACethyl 6-(4-bromophenyl)-2-(2-methoxyanilino)-2-(trifluoromethyl)hexa-3,5-diynoate
SMILESCCOC(=O)C(C#CC#Cc1ccc(Br)cc1)(Nc1ccccc1OC)C(F)(F)F
InChIInChI=1S/C22H17BrF3NO3/c1-3-30-20(28)21(22(24,25)26,27-18-9-4-5-10-19(18)29-2)15-7-6-8-16-11-13-17(23)14-12-16/h4-5,9-14,27H,3H2,1-2H3
InChIKeyQYEPQZREEUFLBZ-UHFFFAOYSA-N
MW480.28 g/mol
LogP4.79
Rot. Bonds5

About ethyl 6-(4-bromophenyl)-2-(2-methoxyanilino)-2-(trifluoromethyl)hexa-3,5-diynoate

ethyl 6-(4-bromophenyl)-2-(2-methoxyanilino)-2-(trifluoromethyl)hexa-3,5-diynoate (PubChem CID 102294051) has the molecular formula C22H17BrF3NO3 and a molecular weight of 480.28 g/mol. Its IUPAC name is ethyl 6-(4-bromophenyl)-2-(2-methoxyanilino)-2-(trifluoromethyl)hexa-3,5-diynoate.

Molecular Properties

Compound Nameethyl 6-(4-bromophenyl)-2-(2-methoxyanilino)-2-(trifluoromethyl)hexa-3,5-diynoate
PubChem CID102294051
Molecular FormulaC22H17BrF3NO3
Molecular Weight480.28 g/mol
Exact Mass479.03
IUPAC Nameethyl 6-(4-bromophenyl)-2-(2-methoxyanilino)-2-(trifluoromethyl)hexa-3,5-diynoate
SMILESCCOC(=O)C(C#CC#Cc1ccc(Br)cc1)(Nc1ccccc1OC)C(F)(F)F
InChIInChI=1S/C22H17BrF3NO3/c1-3-30-20(28)21(22(24,25)26,27-18-9-4-5-10-19(18)29-2)15-7-6-8-16-11-13-17(23)14-12-16/h4-5,9-14,27H,3H2,1-2H3
InChIKeyQYEPQZREEUFLBZ-UHFFFAOYSA-N
XLogP4.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.28
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
CID 7037440
ethyl 2-ethyl-2-(2-methoxyanilino)butanoate
CID 54890504
ethyl (2R)-2-hydroxy-10-phenyl-2-(trifluoromethyl)deca-3,5,7,9-tetraynoate
CID 134943720
ethyl 3-methoxy-2-(2-methoxyanilino)-2-methylpropanoate
CID 62536843
ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate
CID 102100118
methyl 2-ethyl-2-(2-methoxyanilino)butanoate
CID 54890267
ethyl 2,2-difluoro-3-(2-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 162536758
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
ethyl 2-[(2-methoxyphenyl)hydrazinylidene]propanoate
CID 85436397
ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate
CID 55071398
ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
CID 171246879
ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62397967

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-bromophenyl)-2-(2-methoxyanilino)-2-(trifluoromethyl)hexa-3,5-diynoate?
The IUPAC name of ethyl 6-(4-bromophenyl)-2-(2-methoxyanilino)-2-(trifluoromethyl)hexa-3,5-diynoate (CID 102294051) is ethyl 6-(4-bromophenyl)-2-(2-methoxyanilino)-2-(trifluoromethyl)hexa-3,5-diynoate.
What is the SMILES notation for ethyl 6-(4-bromophenyl)-2-(2-methoxyanilino)-2-(trifluoromethyl)hexa-3,5-diynoate?
The canonical SMILES for ethyl 6-(4-bromophenyl)-2-(2-methoxyanilino)-2-(trifluoromethyl)hexa-3,5-diynoate is CCOC(=O)C(C#CC#Cc1ccc(Br)cc1)(Nc1ccccc1OC)C(F)(F)F.
What is the InChIKey of ethyl 6-(4-bromophenyl)-2-(2-methoxyanilino)-2-(trifluoromethyl)hexa-3,5-diynoate?
The InChIKey is QYEPQZREEUFLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3NO3/c1-3-30-20(28)21(22(24,25)26,27-18-9-4-5-10-19(18)29-2)15-7-6-8-16-11-13-17(23)14-12-16/h4-5,9-14,27H,3H2,1-2H3.
What are the key properties of ethyl 6-(4-bromophenyl)-2-(2-methoxyanilino)-2-(trifluoromethyl)hexa-3,5-diynoate?
ethyl 6-(4-bromophenyl)-2-(2-methoxyanilino)-2-(trifluoromethyl)hexa-3,5-diynoate has a molecular weight of 480.28 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-bromophenyl)-2-(2-methoxyanilino)-2-(trifluoromethyl)hexa-3,5-diynoate is sourced from PubChem (CID 102294051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).