1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone

C28H35NO5S — CID 157462031

IUPAC1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone
SMILESC=C(C)c1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(C)=O)c1
InChIInChI=1S/C28H35NO5S/c1-5-24-8-6-23-16-22(19(2)3)7-10-27(23)29(24)35(31,32)25-9-11-28(26(17-25)20(4)30)34-18-21-12-14-33-15-13-21/h7,9-11,16-17,21,24H,2,5-6,8,12-15,18H2,1,3-4H3
InChIKeyUBKUIDQHHDSBLB-UHFFFAOYSA-N
MW497.66 g/mol
LogP5.65
Rot. Bonds8

About 1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone

1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone (PubChem CID 157462031) has the molecular formula C28H35NO5S and a molecular weight of 497.66 g/mol. Its IUPAC name is 1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone
PubChem CID157462031
Molecular FormulaC28H35NO5S
Molecular Weight497.66 g/mol
Exact Mass497.22
IUPAC Name1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone
SMILESC=C(C)c1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(C)=O)c1
InChIInChI=1S/C28H35NO5S/c1-5-24-8-6-23-16-22(19(2)3)7-10-27(23)29(24)35(31,32)25-9-11-28(26(17-25)20(4)30)34-18-21-12-14-33-15-13-21/h7,9-11,16-17,21,24H,2,5-6,8,12-15,18H2,1,3-4H3
InChIKeyUBKUIDQHHDSBLB-UHFFFAOYSA-N
XLogP5.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone with MolForge

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Related Compounds

1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone
CID 160835960
5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 155011607
methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 155021958
methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518629
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307
5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 154608813
1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane
CID 161422230
methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 142549241
5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 155011470
[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518572
2-(oxan-4-ylmethoxy)-5-[[(2S)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile
CID 142549245
[5-[(2-methyl-6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518388

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone?
The IUPAC name of 1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone (CID 157462031) is 1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone is C=C(C)c1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(C)=O)c1.
What is the InChIKey of 1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone?
The InChIKey is UBKUIDQHHDSBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5S/c1-5-24-8-6-23-16-22(19(2)3)7-10-27(23)29(24)35(31,32)25-9-11-28(26(17-25)20(4)30)34-18-21-12-14-33-15-13-21/h7,9-11,16-17,21,24H,2,5-6,8,12-15,18H2,1,3-4H3.
What are the key properties of 1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone?
1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone has a molecular weight of 497.66 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone is sourced from PubChem (CID 157462031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).