[4-chloro-2-ethoxy-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C28H21ClF4N4O3 — CID 74223889

IUPAC[4-chloro-2-ethoxy-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Oc1ccc(F)cc1
InChIInChI=1S/C28H21ClF4N4O3/c1-3-39-26-25(40-19-8-6-18(30)7-9-19)24(29)20-12-16(4-10-21(20)36-26)27(38,23-14-34-15-37(23)2)17-5-11-22(35-13-17)28(31,32)33/h4-15,38H,3H2,1-2H3
InChIKeyCXEVNMJGHDDSGJ-UHFFFAOYSA-N
MW572.95 g/mol
LogP6.65
Rot. Bonds7

About [4-chloro-2-ethoxy-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[4-chloro-2-ethoxy-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 74223889) has the molecular formula C28H21ClF4N4O3 and a molecular weight of 572.95 g/mol. Its IUPAC name is [4-chloro-2-ethoxy-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-ethoxy-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID74223889
Molecular FormulaC28H21ClF4N4O3
Molecular Weight572.95 g/mol
Exact Mass572.12
IUPAC Name[4-chloro-2-ethoxy-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Oc1ccc(F)cc1
InChIInChI=1S/C28H21ClF4N4O3/c1-3-39-26-25(40-19-8-6-18(30)7-9-19)24(29)20-12-16(4-10-21(20)36-26)27(38,23-14-34-15-37(23)2)17-5-11-22(35-13-17)28(31,32)33/h4-15,38H,3H2,1-2H3
InChIKeyCXEVNMJGHDDSGJ-UHFFFAOYSA-N
XLogP6.65
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.95
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-ethoxy-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-2-ethoxy-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 74223889) is [4-chloro-2-ethoxy-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-2-ethoxy-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-2-ethoxy-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is CCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Oc1ccc(F)cc1.
What is the InChIKey of [4-chloro-2-ethoxy-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is CXEVNMJGHDDSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF4N4O3/c1-3-39-26-25(40-19-8-6-18(30)7-9-19)24(29)20-12-16(4-10-21(20)36-26)27(38,23-14-34-15-37(23)2)17-5-11-22(35-13-17)28(31,32)33/h4-15,38H,3H2,1-2H3.
What are the key properties of [4-chloro-2-ethoxy-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-2-ethoxy-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 572.95 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-ethoxy-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 74223889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).