ethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate

C30H22F3NO4 — CID 67187128

IUPACethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(-c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C30H22F3NO4/c1-2-37-29(36)28(35)34(18-19-10-14-21(15-11-19)30(31,32)33)22-16-12-20(13-17-22)23-7-5-8-25-24-6-3-4-9-26(24)38-27(23)25/h3-17H,2,18H2,1H3
InChIKeyPCHIQZRRTZZDSU-UHFFFAOYSA-N
MW517.50 g/mol
LogP7.37
Rot. Bonds5

About ethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate

ethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate (PubChem CID 67187128) has the molecular formula C30H22F3NO4 and a molecular weight of 517.50 g/mol. Its IUPAC name is ethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate
PubChem CID67187128
Molecular FormulaC30H22F3NO4
Molecular Weight517.50 g/mol
Exact Mass517.15
IUPAC Nameethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(-c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C30H22F3NO4/c1-2-37-29(36)28(35)34(18-19-10-14-21(15-11-19)30(31,32)33)22-16-12-20(13-17-22)23-7-5-8-25-24-6-3-4-9-26(24)38-27(23)25/h3-17H,2,18H2,1H3
InChIKeyPCHIQZRRTZZDSU-UHFFFAOYSA-N
XLogP7.37
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-dibenzofuran-4-ylphenyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 173223193
4-(4-propylphenyl)dibenzofuran
CID 156827246
N-(4-dibenzofuran-4-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline
CID 58113345
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 118298418
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59022075
4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-phenylaniline
CID 59022085
N,N-bis(4-dibenzofuran-4-ylphenyl)-4-methylaniline;4-(4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)anilino)phenol;trifluoromethylsulfonylperoxy trifluoromethanesulfonate
CID 157101814
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine;4-N-(4-dibenzofuran-4-ylphenyl)-1-N-[4-[4-(N-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;N-(4-dibenzofuran-4-ylphenyl)-4-[4-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]phenyl]-N-phenylaniline;4-[4-[N-(4-dibenzofuran-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 167553634
ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67189049
ethyl 2-[[4-benzyl-5-(4-dibenzofuran-4-ylphenyl)-2-oxo-1H-pyridin-3-yl]amino]-2-oxoacetate
CID 69308335
4-[4-[3-(4-dibenzofuran-4-ylphenyl)propyl]phenyl]dibenzofuran
CID 138462036
N-(4-dibenzofuran-4-ylphenyl)-4-naphthalen-1-yl-N-phenylaniline
CID 162494606

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate (CID 67187128) is ethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate is CCOC(=O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(-c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of ethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate?
The InChIKey is PCHIQZRRTZZDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3NO4/c1-2-37-29(36)28(35)34(18-19-10-14-21(15-11-19)30(31,32)33)22-16-12-20(13-17-22)23-7-5-8-25-24-6-3-4-9-26(24)38-27(23)25/h3-17H,2,18H2,1H3.
What are the key properties of ethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate?
ethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate has a molecular weight of 517.50 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate is sourced from PubChem (CID 67187128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).