ethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate

C26H19F3N2O3 — CID 58874930

IUPACethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(-c2ccc3cccc(C(F)(F)F)c3n2)cc1
InChIInChI=1S/C26H19F3N2O3/c1-2-34-25(33)19-7-3-4-9-22(19)31-24(32)18-12-10-16(11-13-18)21-15-14-17-6-5-8-20(23(17)30-21)26(27,28)29/h3-15H,2H2,1H3,(H,31,32)
InChIKeyVYTADPMNMQILAV-UHFFFAOYSA-N
MW464.44 g/mol
LogP6.35
Rot. Bonds5

About ethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate

ethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate (PubChem CID 58874930) has the molecular formula C26H19F3N2O3 and a molecular weight of 464.44 g/mol. Its IUPAC name is ethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate
PubChem CID58874930
Molecular FormulaC26H19F3N2O3
Molecular Weight464.44 g/mol
Exact Mass464.13
IUPAC Nameethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(-c2ccc3cccc(C(F)(F)F)c3n2)cc1
InChIInChI=1S/C26H19F3N2O3/c1-2-34-25(33)19-7-3-4-9-22(19)31-24(32)18-12-10-16(11-13-18)21-15-14-17-6-5-8-20(23(17)30-21)26(27,28)29/h3-15H,2H2,1H3,(H,31,32)
InChIKeyVYTADPMNMQILAV-UHFFFAOYSA-N
XLogP6.35
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate (CID 58874930) is ethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1ccc(-c2ccc3cccc(C(F)(F)F)c3n2)cc1.
What is the InChIKey of ethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate?
The InChIKey is VYTADPMNMQILAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O3/c1-2-34-25(33)19-7-3-4-9-22(19)31-24(32)18-12-10-16(11-13-18)21-15-14-17-6-5-8-20(23(17)30-21)26(27,28)29/h3-15H,2H2,1H3,(H,31,32).
What are the key properties of ethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate?
ethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate has a molecular weight of 464.44 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 58874930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).