(5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol;4-methylbenzenesulfonic acid

C36H32F4N2O6S — CID 156620226

IUPAC(5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Oc1ccc2c3c(cnc2c1)-c1ccc(C(F)(F)F)cc1O[C@@H]3c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C29H24F4N2O3.C7H8O3S/c30-13-17-15-35(16-17)9-10-37-21-5-1-18(2-6-21)28-27-23-8-4-20(36)12-25(23)34-14-24(27)22-7-3-19(29(31,32)33)11-26(22)38-28;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,11-12,14,17,28,36H,9-10,13,15-16H2;2-5H,1H3,(H,8,9,10)/t28-;/m1./s1
InChIKeyWOXQMUXFSMQUSS-LNLSOMNWSA-N
MW696.72 g/mol
LogP7.63
Rot. Bonds7

About (5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol;4-methylbenzenesulfonic acid

(5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol;4-methylbenzenesulfonic acid (PubChem CID 156620226) has the molecular formula C36H32F4N2O6S and a molecular weight of 696.72 g/mol. Its IUPAC name is (5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol;4-methylbenzenesulfonic acid
PubChem CID156620226
Molecular FormulaC36H32F4N2O6S
Molecular Weight696.72 g/mol
Exact Mass696.19
IUPAC Name(5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Oc1ccc2c3c(cnc2c1)-c1ccc(C(F)(F)F)cc1O[C@@H]3c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C29H24F4N2O3.C7H8O3S/c30-13-17-15-35(16-17)9-10-37-21-5-1-18(2-6-21)28-27-23-8-4-20(36)12-25(23)34-14-24(27)22-7-3-19(29(31,32)33)11-26(22)38-28;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,11-12,14,17,28,36H,9-10,13,15-16H2;2-5H,1H3,(H,8,9,10)/t28-;/m1./s1
InChIKeyWOXQMUXFSMQUSS-LNLSOMNWSA-N
XLogP7.63
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.72
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol;4-methylbenzenesulfonic acid?
The IUPAC name of (5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol;4-methylbenzenesulfonic acid (CID 156620226) is (5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol;4-methylbenzenesulfonic acid.
What is the SMILES notation for (5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol;4-methylbenzenesulfonic acid?
The canonical SMILES for (5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Oc1ccc2c3c(cnc2c1)-c1ccc(C(F)(F)F)cc1O[C@@H]3c1ccc(OCCN2CC(CF)C2)cc1.
What is the InChIKey of (5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol;4-methylbenzenesulfonic acid?
The InChIKey is WOXQMUXFSMQUSS-LNLSOMNWSA-N. The full InChI is InChI=1S/C29H24F4N2O3.C7H8O3S/c30-13-17-15-35(16-17)9-10-37-21-5-1-18(2-6-21)28-27-23-8-4-20(36)12-25(23)34-14-24(27)22-7-3-19(29(31,32)33)11-26(22)38-28;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,11-12,14,17,28,36H,9-10,13,15-16H2;2-5H,1H3,(H,8,9,10)/t28-;/m1./s1.
What are the key properties of (5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol;4-methylbenzenesulfonic acid?
(5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol;4-methylbenzenesulfonic acid has a molecular weight of 696.72 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 156620226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).