ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate

C28H23F6NO3 — CID 87629236

IUPACethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C2=C(c3ccccc3OCc3ccc(C(F)(F)F)cc3C(F)(F)F)CCC2)n1
InChIInChI=1S/C28H23F6NO3/c1-2-37-26(36)24-11-6-10-23(35-24)20-9-5-8-19(20)21-7-3-4-12-25(21)38-16-17-13-14-18(27(29,30)31)15-22(17)28(32,33)34/h3-4,6-7,10-15H,2,5,8-9,16H2,1H3
InChIKeyKZRRIIAGNKMDEK-UHFFFAOYSA-N
MW535.48 g/mol
LogP7.97
Rot. Bonds7

About ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate

ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate (PubChem CID 87629236) has the molecular formula C28H23F6NO3 and a molecular weight of 535.48 g/mol. Its IUPAC name is ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
PubChem CID87629236
Molecular FormulaC28H23F6NO3
Molecular Weight535.48 g/mol
Exact Mass535.16
IUPAC Nameethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C2=C(c3ccccc3OCc3ccc(C(F)(F)F)cc3C(F)(F)F)CCC2)n1
InChIInChI=1S/C28H23F6NO3/c1-2-37-26(36)24-11-6-10-23(35-24)20-9-5-8-19(20)21-7-3-4-12-25(21)38-16-17-13-14-18(27(29,30)31)15-22(17)28(32,33)34/h3-4,6-7,10-15H,2,5,8-9,16H2,1H3
InChIKeyKZRRIIAGNKMDEK-UHFFFAOYSA-N
XLogP7.97
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate (CID 87629236) is ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate is CCOC(=O)c1cccc(C2=C(c3ccccc3OCc3ccc(C(F)(F)F)cc3C(F)(F)F)CCC2)n1.
What is the InChIKey of ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The InChIKey is KZRRIIAGNKMDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6NO3/c1-2-37-26(36)24-11-6-10-23(35-24)20-9-5-8-19(20)21-7-3-4-12-25(21)38-16-17-13-14-18(27(29,30)31)15-22(17)28(32,33)34/h3-4,6-7,10-15H,2,5,8-9,16H2,1H3.
What are the key properties of ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate has a molecular weight of 535.48 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 87629236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).