methyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate

C26H24F5NO6 — CID 176996307

IUPACmethyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c([C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)[nH]c2cccc(OC)c2c1=O
InChIInChI=1S/C26H24F5NO6/c1-11-16(12-9-10-13(27)19(28)22(12)36-4)23(38-25(11,2)26(29,30)31)20-18(24(34)37-5)21(33)17-14(32-20)7-6-8-15(17)35-3/h6-11,16,23H,1-5H3,(H,32,33)/t11-,16-,23+,25+/m0/s1
InChIKeyKFURAFZFRLHZGC-QFVUWCGNSA-N
MW541.47 g/mol
LogP5.42
Rot. Bonds5

About methyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate

methyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 176996307) has the molecular formula C26H24F5NO6 and a molecular weight of 541.47 g/mol. Its IUPAC name is methyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate
PubChem CID176996307
Molecular FormulaC26H24F5NO6
Molecular Weight541.47 g/mol
Exact Mass541.15
IUPAC Namemethyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c([C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)[nH]c2cccc(OC)c2c1=O
InChIInChI=1S/C26H24F5NO6/c1-11-16(12-9-10-13(27)19(28)22(12)36-4)23(38-25(11,2)26(29,30)31)20-18(24(34)37-5)21(33)17-14(32-20)7-6-8-15(17)35-3/h6-11,16,23H,1-5H3,(H,32,33)/t11-,16-,23+,25+/m0/s1
InChIKeyKFURAFZFRLHZGC-QFVUWCGNSA-N
XLogP5.42
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate (CID 176996307) is methyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c([C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)[nH]c2cccc(OC)c2c1=O.
What is the InChIKey of methyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is KFURAFZFRLHZGC-QFVUWCGNSA-N. The full InChI is InChI=1S/C26H24F5NO6/c1-11-16(12-9-10-13(27)19(28)22(12)36-4)23(38-25(11,2)26(29,30)31)20-18(24(34)37-5)21(33)17-14(32-20)7-6-8-15(17)35-3/h6-11,16,23H,1-5H3,(H,32,33)/t11-,16-,23+,25+/m0/s1.
What are the key properties of methyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate?
methyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 541.47 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 176996307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).