ethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline

C137H122FN19O9S3 — CID 159288376

IUPACethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline
SMILESCC(C)c1cc(-c2ccc(F)c(/C=C/c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(/c3cc[n+]([O-])cc3)c3nn[nH]n3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(/c3ccc(S(C)(=O)=O)cc3)c3nn[nH]n3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(\c3ccncc3)c3nn[nH]n3)c2)c2ncccc2c1.CCOC(=O)/C(=C\c1cccc(-c2cc(C(C)C)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H29NO4S.C28H25N5O2S.C27H24FNO2S.C26H22N6O.C26H22N6/c1-5-35-30(32)28(22-11-13-26(14-12-22)36(4,33)34)17-21-8-6-9-23(16-21)27-19-25(20(2)3)18-24-10-7-15-31-29(24)27;1-18(2)23-16-22-8-5-13-29-27(22)25(17-23)21-7-4-6-19(14-21)15-26(28-30-32-33-31-28)20-9-11-24(12-10-20)36(3,34)35;1-18(2)23-16-22-5-4-14-29-27(22)25(17-23)20-10-13-26(28)21(15-20)9-6-19-7-11-24(12-8-19)32(3,30)31;1-17(2)22-15-21-7-4-10-27-25(21)23(16-22)20-6-3-5-18(13-20)14-24(26-28-30-31-29-26)19-8-11-32(33)12-9-19;1-17(2)22-15-21-7-4-10-28-25(21)23(16-22)20-6-3-5-18(13-20)14-24(26-29-31-32-30-26)19-8-11-27-12-9-19/h6-20H,5H2,1-4H3;4-18H,1-3H3,(H,30,31,32,33);4-18H,1-3H3;3-17H,1-2H3,(H,28,29,30,31);3-17H,1-2H3,(H,29,30,31,32)/b28-17-;26-15-;9-6+;24-14-;24-14+
InChIKeyKZUKDAIKSRCFPV-ARLHFMPOSA-N
MW2293.81 g/mol
LogP29.08
Rot. Bonds28

About ethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline

ethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline (PubChem CID 159288376) has the molecular formula C137H122FN19O9S3 and a molecular weight of 2293.81 g/mol. Its IUPAC name is ethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline.

Molecular Properties

Compound Nameethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline
PubChem CID159288376
Molecular FormulaC137H122FN19O9S3
Molecular Weight2293.81 g/mol
Exact Mass2291.88
IUPAC Nameethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline
SMILESCC(C)c1cc(-c2ccc(F)c(/C=C/c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(/c3cc[n+]([O-])cc3)c3nn[nH]n3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(/c3ccc(S(C)(=O)=O)cc3)c3nn[nH]n3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(\c3ccncc3)c3nn[nH]n3)c2)c2ncccc2c1.CCOC(=O)/C(=C\c1cccc(-c2cc(C(C)C)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H29NO4S.C28H25N5O2S.C27H24FNO2S.C26H22N6O.C26H22N6/c1-5-35-30(32)28(22-11-13-26(14-12-22)36(4,33)34)17-21-8-6-9-23(16-21)27-19-25(20(2)3)18-24-10-7-15-31-29(24)27;1-18(2)23-16-22-8-5-13-29-27(22)25(17-23)21-7-4-6-19(14-21)15-26(28-30-32-33-31-28)20-9-11-24(12-10-20)36(3,34)35;1-18(2)23-16-22-5-4-14-29-27(22)25(17-23)20-10-13-26(28)21(15-20)9-6-19-7-11-24(12-8-19)32(3,30)31;1-17(2)22-15-21-7-4-10-27-25(21)23(16-22)20-6-3-5-18(13-20)14-24(26-28-30-31-29-26)19-8-11-32(33)12-9-19;1-17(2)22-15-21-7-4-10-28-25(21)23(16-22)20-6-3-5-18(13-20)14-24(26-29-31-32-30-26)19-8-11-27-12-9-19/h6-20H,5H2,1-4H3;4-18H,1-3H3,(H,30,31,32,33);4-18H,1-3H3;3-17H,1-2H3,(H,28,29,30,31);3-17H,1-2H3,(H,29,30,31,32)/b28-17-;26-15-;9-6+;24-14-;24-14+
InChIKeyKZUKDAIKSRCFPV-ARLHFMPOSA-N
XLogP29.08
TPSA396.38 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002293.81
LogP ≤ 529.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline?
The IUPAC name of ethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline (CID 159288376) is ethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline.
What is the SMILES notation for ethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline?
The canonical SMILES for ethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline is CC(C)c1cc(-c2ccc(F)c(/C=C/c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(/c3cc[n+]([O-])cc3)c3nn[nH]n3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(/c3ccc(S(C)(=O)=O)cc3)c3nn[nH]n3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(\c3ccncc3)c3nn[nH]n3)c2)c2ncccc2c1.CCOC(=O)/C(=C\c1cccc(-c2cc(C(C)C)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline?
The InChIKey is KZUKDAIKSRCFPV-ARLHFMPOSA-N. The full InChI is InChI=1S/C30H29NO4S.C28H25N5O2S.C27H24FNO2S.C26H22N6O.C26H22N6/c1-5-35-30(32)28(22-11-13-26(14-12-22)36(4,33)34)17-21-8-6-9-23(16-21)27-19-25(20(2)3)18-24-10-7-15-31-29(24)27;1-18(2)23-16-22-8-5-13-29-27(22)25(17-23)21-7-4-6-19(14-21)15-26(28-30-32-33-31-28)20-9-11-24(12-10-20)36(3,34)35;1-18(2)23-16-22-5-4-14-29-27(22)25(17-23)20-10-13-26(28)21(15-20)9-6-19-7-11-24(12-8-19)32(3,30)31;1-17(2)22-15-21-7-4-10-27-25(21)23(16-22)20-6-3-5-18(13-20)14-24(26-28-30-31-29-26)19-8-11-32(33)12-9-19;1-17(2)22-15-21-7-4-10-28-25(21)23(16-22)20-6-3-5-18(13-20)14-24(26-29-31-32-30-26)19-8-11-27-12-9-19/h6-20H,5H2,1-4H3;4-18H,1-3H3,(H,30,31,32,33);4-18H,1-3H3;3-17H,1-2H3,(H,28,29,30,31);3-17H,1-2H3,(H,29,30,31,32)/b28-17-;26-15-;9-6+;24-14-;24-14+.
What are the key properties of ethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline?
ethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline has a molecular weight of 2293.81 g/mol, XLogP of 29.08, 28 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline is sourced from PubChem (CID 159288376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).