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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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).