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

C28H26F3NO4 — CID 170079616

IUPAC(5R)-5-[4-(2-ethoxypropoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol
SMILESCCOC(C)COc1ccc([C@H]2Oc3cc(C(F)(F)F)ccc3C3=C2c2ccc(O)cc2NC3)cc1
InChIInChI=1S/C28H26F3NO4/c1-3-34-16(2)15-35-20-8-4-17(5-9-20)27-26-22-11-7-19(33)13-24(22)32-14-23(26)21-10-6-18(28(29,30)31)12-25(21)36-27/h4-13,16,27,32-33H,3,14-15H2,1-2H3/t16?,27-/m1/s1
InChIKeyMJWRLYYRNDPVRT-GDALGIGOSA-N
MW497.51 g/mol
LogP6.68
Rot. Bonds6

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

(5R)-5-[4-(2-ethoxypropoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol (PubChem CID 170079616) has the molecular formula C28H26F3NO4 and a molecular weight of 497.51 g/mol. Its IUPAC name is (5R)-5-[4-(2-ethoxypropoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol.

Molecular Properties

Compound Name(5R)-5-[4-(2-ethoxypropoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol
PubChem CID170079616
Molecular FormulaC28H26F3NO4
Molecular Weight497.51 g/mol
Exact Mass497.18
IUPAC Name(5R)-5-[4-(2-ethoxypropoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol
SMILESCCOC(C)COc1ccc([C@H]2Oc3cc(C(F)(F)F)ccc3C3=C2c2ccc(O)cc2NC3)cc1
InChIInChI=1S/C28H26F3NO4/c1-3-34-16(2)15-35-20-8-4-17(5-9-20)27-26-22-11-7-19(33)13-24(22)32-14-23(26)21-10-6-18(28(29,30)31)12-25(21)36-27/h4-13,16,27,32-33H,3,14-15H2,1-2H3/t16?,27-/m1/s1
InChIKeyMJWRLYYRNDPVRT-GDALGIGOSA-N
XLogP6.68
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol
CID 169013068
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
(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
6-[4-[2-(dimethylamino)ethoxy]phenyl]-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-3-ol
CID 58676743
3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol
CID 54767430
[(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
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
(5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol
CID 169013083
(2R)-3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol
CID 174685794
(2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol
CID 121423225

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-(2-ethoxypropoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol?
The IUPAC name of (5R)-5-[4-(2-ethoxypropoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol (CID 170079616) is (5R)-5-[4-(2-ethoxypropoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol.
What is the SMILES notation for (5R)-5-[4-(2-ethoxypropoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol?
The canonical SMILES for (5R)-5-[4-(2-ethoxypropoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol is CCOC(C)COc1ccc([C@H]2Oc3cc(C(F)(F)F)ccc3C3=C2c2ccc(O)cc2NC3)cc1.
What is the InChIKey of (5R)-5-[4-(2-ethoxypropoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol?
The InChIKey is MJWRLYYRNDPVRT-GDALGIGOSA-N. The full InChI is InChI=1S/C28H26F3NO4/c1-3-34-16(2)15-35-20-8-4-17(5-9-20)27-26-22-11-7-19(33)13-24(22)32-14-23(26)21-10-6-18(28(29,30)31)12-25(21)36-27/h4-13,16,27,32-33H,3,14-15H2,1-2H3/t16?,27-/m1/s1.
What are the key properties of (5R)-5-[4-(2-ethoxypropoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol?
(5R)-5-[4-(2-ethoxypropoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol has a molecular weight of 497.51 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-(2-ethoxypropoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol is sourced from PubChem (CID 170079616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).