[(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C25H23BrF3NO5 — CID 11017126

IUPAC[(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOc1c2c(nc3ccccc13)OC(C)(C)[C@H](Br)[C@@H]2OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H23BrF3NO5/c1-23(2)20(26)19(17-18(32-3)15-12-8-9-13-16(15)30-21(17)35-23)34-22(31)24(33-4,25(27,28)29)14-10-6-5-7-11-14/h5-13,19-20H,1-4H3/t19-,20-,24-/m1/s1
InChIKeyLDUCOKKYHQUDSZ-YOSAUDMPSA-N
MW554.36 g/mol
LogP5.87
Rot. Bonds5

About [(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11017126) has the molecular formula C25H23BrF3NO5 and a molecular weight of 554.36 g/mol. Its IUPAC name is [(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11017126
Molecular FormulaC25H23BrF3NO5
Molecular Weight554.36 g/mol
Exact Mass553.07
IUPAC Name[(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOc1c2c(nc3ccccc13)OC(C)(C)[C@H](Br)[C@@H]2OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H23BrF3NO5/c1-23(2)20(26)19(17-18(32-3)15-12-8-9-13-16(15)30-21(17)35-23)34-22(31)24(33-4,25(27,28)29)14-10-6-5-7-11-14/h5-13,19-20H,1-4H3/t19-,20-,24-/m1/s1
InChIKeyLDUCOKKYHQUDSZ-YOSAUDMPSA-N
XLogP5.87
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.36
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11017126) is [(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COc1c2c(nc3ccccc13)OC(C)(C)[C@H](Br)[C@@H]2OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is LDUCOKKYHQUDSZ-YOSAUDMPSA-N. The full InChI is InChI=1S/C25H23BrF3NO5/c1-23(2)20(26)19(17-18(32-3)15-12-8-9-13-16(15)30-21(17)35-23)34-22(31)24(33-4,25(27,28)29)14-10-6-5-7-11-14/h5-13,19-20H,1-4H3/t19-,20-,24-/m1/s1.
What are the key properties of [(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 554.36 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-bromo-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11017126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).