2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

C39H34ClF3N4O8 — CID 174805868

IUPAC2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12.O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C20H17F3N2O4.C19H17ClN2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26;20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,12,26-27H,10-11H2,(H,24,25);1-9,13,23-24H,10-11H2,(H,21,22)
InChIKeyMALQICIRQXIOGM-UHFFFAOYSA-N
MW779.17 g/mol
LogP6.65
Rot. Bonds12

About 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (PubChem CID 174805868) has the molecular formula C39H34ClF3N4O8 and a molecular weight of 779.17 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
PubChem CID174805868
Molecular FormulaC39H34ClF3N4O8
Molecular Weight779.17 g/mol
Exact Mass778.20
IUPAC Name2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12.O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C20H17F3N2O4.C19H17ClN2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26;20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,12,26-27H,10-11H2,(H,24,25);1-9,13,23-24H,10-11H2,(H,21,22)
InChIKeyMALQICIRQXIOGM-UHFFFAOYSA-N
XLogP6.65
TPSA183.36 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500779.17
LogP ≤ 56.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 13019126
butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 11315223
1-[2-[[8-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone
CID 43833315
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride
CID 70546974
sodium;hydride;2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 173418480
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride
CID 70546379
propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 625476
2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate
CID 3043250
2-[(7-chloroquinolin-4-yl)amino]-3-(2,3-dihydroxypropyl)benzoic acid
CID 162514907
2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride
CID 3039708
2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 23331693
6-chloro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine
CID 17016624

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The IUPAC name of 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (CID 174805868) is 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12.O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The InChIKey is MALQICIRQXIOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4.C19H17ClN2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26;20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,12,26-27H,10-11H2,(H,24,25);1-9,13,23-24H,10-11H2,(H,21,22).
What are the key properties of 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate has a molecular weight of 779.17 g/mol, XLogP of 6.65, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 174805868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).