1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one

C89H87F2N11O8S — CID 158337875

IUPAC1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one
SMILESCC(=O)CCCCc1cccc(OCc2ccc3ccccc3n2)c1.CC(CCc1ncn[nH]1)Cc1ccc(OCc2ccc3ccccc3n2)cc1.CC(F)(F)S(=O)(=O)Nc1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1.Cc1cc(OCc2ccc3ccccc3n2)ccc1OCCCc1ncn[nH]1
InChIInChI=1S/C23H24N4O.C22H18F2N2O3S.C22H22N4O2.C22H23NO2/c1-17(6-13-23-24-16-25-27-23)14-18-7-11-21(12-8-18)28-15-20-10-9-19-4-2-3-5-22(19)26-20;1-22(23,24)30(27,28)26-18-9-6-15-8-11-20(13-17(15)12-18)29-14-19-10-7-16-4-2-3-5-21(16)25-19;1-16-13-19(10-11-21(16)27-12-4-7-22-23-15-24-26-22)28-14-18-9-8-17-5-2-3-6-20(17)25-18;1-17(24)7-2-3-8-18-9-6-11-21(15-18)25-16-20-14-13-19-10-4-5-12-22(19)23-20/h2-5,7-12,16-17H,6,13-15H2,1H3,(H,24,25,27);2-13,26H,14H2,1H3;2-3,5-6,8-11,13,15H,4,7,12,14H2,1H3,(H,23,24,26);4-6,9-15H,2-3,7-8,16H2,1H3
InChIKeyGQUNYQJWXXGIGU-UHFFFAOYSA-N
MW1508.81 g/mol
LogP19.43
Rot. Bonds30

About 1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one

1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one (PubChem CID 158337875) has the molecular formula C89H87F2N11O8S and a molecular weight of 1508.81 g/mol. Its IUPAC name is 1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one.

Molecular Properties

Compound Name1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one
PubChem CID158337875
Molecular FormulaC89H87F2N11O8S
Molecular Weight1508.81 g/mol
Exact Mass1507.64
IUPAC Name1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one
SMILESCC(=O)CCCCc1cccc(OCc2ccc3ccccc3n2)c1.CC(CCc1ncn[nH]1)Cc1ccc(OCc2ccc3ccccc3n2)cc1.CC(F)(F)S(=O)(=O)Nc1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1.Cc1cc(OCc2ccc3ccccc3n2)ccc1OCCCc1ncn[nH]1
InChIInChI=1S/C23H24N4O.C22H18F2N2O3S.C22H22N4O2.C22H23NO2/c1-17(6-13-23-24-16-25-27-23)14-18-7-11-21(12-8-18)28-15-20-10-9-19-4-2-3-5-22(19)26-20;1-22(23,24)30(27,28)26-18-9-6-15-8-11-20(13-17(15)12-18)29-14-19-10-7-16-4-2-3-5-21(16)25-19;1-16-13-19(10-11-21(16)27-12-4-7-22-23-15-24-26-22)28-14-18-9-8-17-5-2-3-6-20(17)25-18;1-17(24)7-2-3-8-18-9-6-11-21(15-18)25-16-20-14-13-19-10-4-5-12-22(19)23-20/h2-5,7-12,16-17H,6,13-15H2,1H3,(H,24,25,27);2-13,26H,14H2,1H3;2-3,5-6,8-11,13,15H,4,7,12,14H2,1H3,(H,23,24,26);4-6,9-15H,2-3,7-8,16H2,1H3
InChIKeyGQUNYQJWXXGIGU-UHFFFAOYSA-N
XLogP19.43
TPSA244.09 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001508.81
LogP ≤ 519.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one with MolForge

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Related Compounds

1-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]propan-2-one;1-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one;1-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one;2-[(E)-2-[4-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline
CID 90845708

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one?
The IUPAC name of 1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one (CID 158337875) is 1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one.
What is the SMILES notation for 1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one?
The canonical SMILES for 1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one is CC(=O)CCCCc1cccc(OCc2ccc3ccccc3n2)c1.CC(CCc1ncn[nH]1)Cc1ccc(OCc2ccc3ccccc3n2)cc1.CC(F)(F)S(=O)(=O)Nc1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1.Cc1cc(OCc2ccc3ccccc3n2)ccc1OCCCc1ncn[nH]1.
What is the InChIKey of 1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one?
The InChIKey is GQUNYQJWXXGIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O.C22H18F2N2O3S.C22H22N4O2.C22H23NO2/c1-17(6-13-23-24-16-25-27-23)14-18-7-11-21(12-8-18)28-15-20-10-9-19-4-2-3-5-22(19)26-20;1-22(23,24)30(27,28)26-18-9-6-15-8-11-20(13-17(15)12-18)29-14-19-10-7-16-4-2-3-5-21(16)25-19;1-16-13-19(10-11-21(16)27-12-4-7-22-23-15-24-26-22)28-14-18-9-8-17-5-2-3-6-20(17)25-18;1-17(24)7-2-3-8-18-9-6-11-21(15-18)25-16-20-14-13-19-10-4-5-12-22(19)23-20/h2-5,7-12,16-17H,6,13-15H2,1H3,(H,24,25,27);2-13,26H,14H2,1H3;2-3,5-6,8-11,13,15H,4,7,12,14H2,1H3,(H,23,24,26);4-6,9-15H,2-3,7-8,16H2,1H3.
What are the key properties of 1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one?
1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one has a molecular weight of 1508.81 g/mol, XLogP of 19.43, 30 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]ethanesulfonamide;2-[[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butyl]phenoxy]methyl]quinoline;2-[[3-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline;6-[3-(quinolin-2-ylmethoxy)phenyl]hexan-2-one is sourced from PubChem (CID 158337875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).