6-chloro-4-ethoxy-2,7-dimethyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinoline

C26H21ClF3NO3 — CID 58046971

IUPAC6-chloro-4-ethoxy-2,7-dimethyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinoline
SMILESCCOc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(C)c(Cl)cc12
InChIInChI=1S/C26H21ClF3NO3/c1-4-32-25-21-14-22(27)15(2)13-23(21)31-16(3)24(25)17-5-7-18(8-6-17)33-19-9-11-20(12-10-19)34-26(28,29)30/h5-14H,4H2,1-3H3
InChIKeyNANURNRQJDQYQX-UHFFFAOYSA-N
MW487.91 g/mol
LogP8.26
Rot. Bonds6

About 6-chloro-4-ethoxy-2,7-dimethyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinoline

6-chloro-4-ethoxy-2,7-dimethyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinoline (PubChem CID 58046971) has the molecular formula C26H21ClF3NO3 and a molecular weight of 487.91 g/mol. Its IUPAC name is 6-chloro-4-ethoxy-2,7-dimethyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinoline.

Molecular Properties

Compound Name6-chloro-4-ethoxy-2,7-dimethyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinoline
PubChem CID58046971
Molecular FormulaC26H21ClF3NO3
Molecular Weight487.91 g/mol
Exact Mass487.12
IUPAC Name6-chloro-4-ethoxy-2,7-dimethyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinoline
SMILESCCOc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(C)c(Cl)cc12
InChIInChI=1S/C26H21ClF3NO3/c1-4-32-25-21-14-22(27)15(2)13-23(21)31-16(3)24(25)17-5-7-18(8-6-17)33-19-9-11-20(12-10-19)34-26(28,29)30/h5-14H,4H2,1-3H3
InChIKeyNANURNRQJDQYQX-UHFFFAOYSA-N
XLogP8.26
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.91
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethoxy-2,7-dimethyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinoline?
The IUPAC name of 6-chloro-4-ethoxy-2,7-dimethyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinoline (CID 58046971) is 6-chloro-4-ethoxy-2,7-dimethyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinoline.
What is the SMILES notation for 6-chloro-4-ethoxy-2,7-dimethyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinoline?
The canonical SMILES for 6-chloro-4-ethoxy-2,7-dimethyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinoline is CCOc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(C)c(Cl)cc12.
What is the InChIKey of 6-chloro-4-ethoxy-2,7-dimethyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinoline?
The InChIKey is NANURNRQJDQYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3NO3/c1-4-32-25-21-14-22(27)15(2)13-23(21)31-16(3)24(25)17-5-7-18(8-6-17)33-19-9-11-20(12-10-19)34-26(28,29)30/h5-14H,4H2,1-3H3.
What are the key properties of 6-chloro-4-ethoxy-2,7-dimethyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinoline?
6-chloro-4-ethoxy-2,7-dimethyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinoline has a molecular weight of 487.91 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethoxy-2,7-dimethyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinoline is sourced from PubChem (CID 58046971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).