propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

C20H13F3N2O2 — CID 625476

IUPACpropa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESC=C=COC(=O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H13F3N2O2/c1-2-12-27-19(26)14-6-3-4-9-16(14)25-17-10-11-24-18-13(17)7-5-8-15(18)20(21,22)23/h3-12H,1H2,(H,24,25)
InChIKeyCRWLEGOTTYGKAQ-UHFFFAOYSA-N
MW370.33 g/mol
LogP5.45
Rot. Bonds4

About propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (PubChem CID 625476) has the molecular formula C20H13F3N2O2 and a molecular weight of 370.33 g/mol. Its IUPAC name is propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Namepropa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
PubChem CID625476
Molecular FormulaC20H13F3N2O2
Molecular Weight370.33 g/mol
Exact Mass370.09
IUPAC Namepropa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESC=C=COC(=O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H13F3N2O2/c1-2-12-27-19(26)14-6-3-4-9-16(14)25-17-10-11-24-18-13(17)7-5-8-15(18)20(21,22)23/h3-12H,1H2,(H,24,25)
InChIKeyCRWLEGOTTYGKAQ-UHFFFAOYSA-N
XLogP5.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[8-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone
CID 43833315
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride
CID 70546974
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride
CID 70546379
sodium;hydride;2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 173418480
butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 11315223
2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 174805868
2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 23331693
1-[2-[(8-chloroquinolin-4-yl)amino]phenyl]ethanone
CID 43832784
N-(2,4-dimethylphenyl)-8-(trifluoromethyl)quinolin-4-amine
CID 43833157
4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride
CID 20520126
methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
CID 112905463
N-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid
CID 166386905

Frequently Asked Questions

What is the IUPAC name of propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The IUPAC name of propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (CID 625476) is propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is C=C=COC(=O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The InChIKey is CRWLEGOTTYGKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O2/c1-2-12-27-19(26)14-6-3-4-9-16(14)25-17-10-11-24-18-13(17)7-5-8-15(18)20(21,22)23/h3-12H,1H2,(H,24,25).
What are the key properties of propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate has a molecular weight of 370.33 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 625476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).