ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate

C30H19F6NO2 — CID 135030027

IUPACethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)c(-c2cccc3ccccc23)c(-c2cccc3ccccc23)c1C(F)(F)F
InChIInChI=1S/C30H19F6NO2/c1-2-39-28(38)26-25(29(31,32)33)23(21-15-7-11-17-9-3-5-13-19(17)21)24(27(37-26)30(34,35)36)22-16-8-12-18-10-4-6-14-20(18)22/h3-16H,2H2,1H3
InChIKeyYVUSNNAZYJEXDS-UHFFFAOYSA-N
MW539.48 g/mol
LogP8.94
Rot. Bonds4

About ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate

ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 135030027) has the molecular formula C30H19F6NO2 and a molecular weight of 539.48 g/mol. Its IUPAC name is ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
PubChem CID135030027
Molecular FormulaC30H19F6NO2
Molecular Weight539.48 g/mol
Exact Mass539.13
IUPAC Nameethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)c(-c2cccc3ccccc23)c(-c2cccc3ccccc23)c1C(F)(F)F
InChIInChI=1S/C30H19F6NO2/c1-2-39-28(38)26-25(29(31,32)33)23(21-15-7-11-17-9-3-5-13-19(17)21)24(27(37-26)30(34,35)36)22-16-8-12-18-10-4-6-14-20(18)22/h3-16H,2H2,1H3
InChIKeyYVUSNNAZYJEXDS-UHFFFAOYSA-N
XLogP8.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate (CID 135030027) is ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1nc(C(F)(F)F)c(-c2cccc3ccccc23)c(-c2cccc3ccccc23)c1C(F)(F)F.
What is the InChIKey of ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is YVUSNNAZYJEXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F6NO2/c1-2-39-28(38)26-25(29(31,32)33)23(21-15-7-11-17-9-3-5-13-19(17)21)24(27(37-26)30(34,35)36)22-16-8-12-18-10-4-6-14-20(18)22/h3-16H,2H2,1H3.
What are the key properties of ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate?
ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 539.48 g/mol, XLogP of 8.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 135030027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).