(5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol

C29H25ClF4N2O3 — CID 169013083

IUPAC(5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol
SMILESOc1ccc2c3c(cnc2c1)-c1ccc(C(F)(F)F)cc1O[C@@H]3c1ccc(OCCNCC(CF)CCl)cc1
InChIInChI=1S/C29H25ClF4N2O3/c30-13-17(14-31)15-35-9-10-38-21-5-1-18(2-6-21)28-27-23-8-4-20(37)12-25(23)36-16-24(27)22-7-3-19(29(32,33)34)11-26(22)39-28/h1-8,11-12,16-17,28,35,37H,9-10,13-15H2/t17?,28-/m1/s1
InChIKeyJOLHAZLLGFWORD-BBAYJXMYSA-N
MW560.98 g/mol
LogP6.90
Rot. Bonds9

About (5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol

(5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol (PubChem CID 169013083) has the molecular formula C29H25ClF4N2O3 and a molecular weight of 560.98 g/mol. Its IUPAC name is (5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol.

Molecular Properties

Compound Name(5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol
PubChem CID169013083
Molecular FormulaC29H25ClF4N2O3
Molecular Weight560.98 g/mol
Exact Mass560.15
IUPAC Name(5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol
SMILESOc1ccc2c3c(cnc2c1)-c1ccc(C(F)(F)F)cc1O[C@@H]3c1ccc(OCCNCC(CF)CCl)cc1
InChIInChI=1S/C29H25ClF4N2O3/c30-13-17(14-31)15-35-9-10-38-21-5-1-18(2-6-21)28-27-23-8-4-20(37)12-25(23)36-16-24(27)22-7-3-19(29(32,33)34)11-26(22)39-28/h1-8,11-12,16-17,28,35,37H,9-10,13-15H2/t17?,28-/m1/s1
InChIKeyJOLHAZLLGFWORD-BBAYJXMYSA-N
XLogP6.90
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.98
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol
CID 146603230
(22R)-10-(fluoromethyl)-22-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-12-[2-[4-[(5R)-2-hydroxy-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-5-yl]phenoxy]ethyl]-18-(trifluoromethyl)-21-oxa-8,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,15(20),16,18-heptaen-5-ol
CID 169013071
8-chloro-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5H-chromeno[4,3-c]quinolin-2-ol
CID 146559736
(5R)-5-[4-(2,2-dimethoxyethoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol
CID 169013068
3-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]-7-hydroxyquinolin-4-yl]-hydroxymethyl]benzene-1,2,4,5-tetrol
CID 169122647
(5R)-5-[4-(2-ethoxypropoxy)phenyl]-8-(trifluoromethyl)-11,12-dihydro-5H-chromeno[4,3-c]quinolin-2-ol
CID 170079616
8,10-difluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol;hydrochloride
CID 67004744
8-(dimethylaminosulfanyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol
CID 143084999
[6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate
CID 15871363
3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
CID 10141600
3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
CID 10280589
(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-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol?
The IUPAC name of (5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol (CID 169013083) is (5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol.
What is the SMILES notation for (5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol?
The canonical SMILES for (5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol is Oc1ccc2c3c(cnc2c1)-c1ccc(C(F)(F)F)cc1O[C@@H]3c1ccc(OCCNCC(CF)CCl)cc1.
What is the InChIKey of (5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol?
The InChIKey is JOLHAZLLGFWORD-BBAYJXMYSA-N. The full InChI is InChI=1S/C29H25ClF4N2O3/c30-13-17(14-31)15-35-9-10-38-21-5-1-18(2-6-21)28-27-23-8-4-20(37)12-25(23)36-16-24(27)22-7-3-19(29(32,33)34)11-26(22)39-28/h1-8,11-12,16-17,28,35,37H,9-10,13-15H2/t17?,28-/m1/s1.
What are the key properties of (5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol?
(5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol has a molecular weight of 560.98 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-[2-[[2-(chloromethyl)-3-fluoropropyl]amino]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol is sourced from PubChem (CID 169013083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).