(5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol

C27H24F3NO5 — CID 169013068

IUPAC(5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol
SMILESCOC(COc1ccc([C@H]2Oc3cc(C(F)(F)F)ccc3C3=C2c2ccc(O)cc2NC3)cc1)OC
InChIInChI=1S/C27H24F3NO5/c1-33-24(34-2)14-35-18-7-3-15(4-8-18)26-25-20-10-6-17(32)12-22(20)31-13-21(25)19-9-5-16(27(28,29)30)11-23(19)36-26/h3-12,24,26,31-32H,13-14H2,1-2H3/t26-/m1/s1
InChIKeyRFJLAFAKXOBSLV-AREMUKBSSA-N
MW499.49 g/mol
LogP5.88
Rot. Bonds6

About (5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol

(5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol (PubChem CID 169013068) has the molecular formula C27H24F3NO5 and a molecular weight of 499.49 g/mol. Its IUPAC name is (5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol.

Molecular Properties

Compound Name(5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol
PubChem CID169013068
Molecular FormulaC27H24F3NO5
Molecular Weight499.49 g/mol
Exact Mass499.16
IUPAC Name(5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol
SMILESCOC(COc1ccc([C@H]2Oc3cc(C(F)(F)F)ccc3C3=C2c2ccc(O)cc2NC3)cc1)OC
InChIInChI=1S/C27H24F3NO5/c1-33-24(34-2)14-35-18-7-3-15(4-8-18)26-25-20-10-6-17(32)12-22(20)31-13-21(25)19-9-5-16(27(28,29)30)11-23(19)36-26/h3-12,24,26,31-32H,13-14H2,1-2H3/t26-/m1/s1
InChIKeyRFJLAFAKXOBSLV-AREMUKBSSA-N
XLogP5.88
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-[4-(2-ethoxypropoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol
CID 170079616
3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
CID 10141600
1-[3-[4-[(19S)-5,15-dihydroxy-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-19-yl]phenoxy]propyl]pyrrolidine-2,5-dione
CID 44597210
(5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol
CID 146603230
3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
CID 10280589
(19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol
CID 44597097
3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol
CID 123793948
6-[4-[2-(dimethylamino)ethoxy]phenyl]-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-3-ol
CID 58676743
[(5R)-8-hydroxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(11R)-8-hydroxy-11-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate
CID 161151245
(5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol
CID 169013083
3-(4-hydroxyphenyl)-2-[4-[2-[methyl(3-phenylpropyl)amino]ethoxy]phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
CID 10231776
(19R)-19-[4-(2-piperidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12(17),13,15-heptaen-15-ol
CID 44596575

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol?
The IUPAC name of (5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol (CID 169013068) is (5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol.
What is the SMILES notation for (5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol?
The canonical SMILES for (5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol is COC(COc1ccc([C@H]2Oc3cc(C(F)(F)F)ccc3C3=C2c2ccc(O)cc2NC3)cc1)OC.
What is the InChIKey of (5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol?
The InChIKey is RFJLAFAKXOBSLV-AREMUKBSSA-N. The full InChI is InChI=1S/C27H24F3NO5/c1-33-24(34-2)14-35-18-7-3-15(4-8-18)26-25-20-10-6-17(32)12-22(20)31-13-21(25)19-9-5-16(27(28,29)30)11-23(19)36-26/h3-12,24,26,31-32H,13-14H2,1-2H3/t26-/m1/s1.
What are the key properties of (5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol?
(5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol has a molecular weight of 499.49 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol is sourced from PubChem (CID 169013068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).