methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate

C27H33F2NO6S — CID 138518629

IUPACmethyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
SMILESCCC1CCc2cc(C(C)(F)F)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)OC)c1
InChIInChI=1S/C27H33F2NO6S/c1-4-21-7-5-19-15-20(27(2,28)29)6-9-24(19)30(21)37(32,33)22-8-10-25(23(16-22)26(31)34-3)36-17-18-11-13-35-14-12-18/h6,8-10,15-16,18,21H,4-5,7,11-14,17H2,1-3H3
InChIKeyCGEIAHSFPPRXPA-UHFFFAOYSA-N
MW537.63 g/mol
LogP5.31
Rot. Bonds8

About methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate

methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (PubChem CID 138518629) has the molecular formula C27H33F2NO6S and a molecular weight of 537.63 g/mol. Its IUPAC name is methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
PubChem CID138518629
Molecular FormulaC27H33F2NO6S
Molecular Weight537.63 g/mol
Exact Mass537.20
IUPAC Namemethyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
SMILESCCC1CCc2cc(C(C)(F)F)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)OC)c1
InChIInChI=1S/C27H33F2NO6S/c1-4-21-7-5-19-15-20(27(2,28)29)6-9-24(19)30(21)37(32,33)22-8-10-25(23(16-22)26(31)34-3)36-17-18-11-13-35-14-12-18/h6,8-10,15-16,18,21H,4-5,7,11-14,17H2,1-3H3
InChIKeyCGEIAHSFPPRXPA-UHFFFAOYSA-N
XLogP5.31
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?
The IUPAC name of methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (CID 138518629) is methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.
What is the SMILES notation for methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?
The canonical SMILES for methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is CCC1CCc2cc(C(C)(F)F)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?
The InChIKey is CGEIAHSFPPRXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2NO6S/c1-4-21-7-5-19-15-20(27(2,28)29)6-9-24(19)30(21)37(32,33)22-8-10-25(23(16-22)26(31)34-3)36-17-18-11-13-35-14-12-18/h6,8-10,15-16,18,21H,4-5,7,11-14,17H2,1-3H3.
What are the key properties of methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?
methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate has a molecular weight of 537.63 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is sourced from PubChem (CID 138518629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).