2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile

C51H46BrN5O4 — CID 159015399

IUPAC2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Oc2cccc(C=C3CCC(CC(=O)c4cccnc4)CC3)c2)nc1.O=C(CC1CCC(=Cc2cccc(Oc3ccc(Br)cn3)c2)CC1)c1cccnc1
InChIInChI=1S/C26H23N3O2.C25H23BrN2O2/c27-16-22-10-11-26(29-17-22)31-24-5-1-3-21(14-24)13-19-6-8-20(9-7-19)15-25(30)23-4-2-12-28-18-23;26-22-10-11-25(28-17-22)30-23-5-1-3-20(14-23)13-18-6-8-19(9-7-18)15-24(29)21-4-2-12-27-16-21/h1-5,10-14,17-18,20H,6-9,15H2;1-5,10-14,16-17,19H,6-9,15H2/b19-13-;18-13-
InChIKeyJTAGELADUHTNSO-QSRGGGQESA-N
MW872.86 g/mol
LogP12.87
Rot. Bonds12

About 2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile

2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile (PubChem CID 159015399) has the molecular formula C51H46BrN5O4 and a molecular weight of 872.86 g/mol. Its IUPAC name is 2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile
PubChem CID159015399
Molecular FormulaC51H46BrN5O4
Molecular Weight872.86 g/mol
Exact Mass871.27
IUPAC Name2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Oc2cccc(C=C3CCC(CC(=O)c4cccnc4)CC3)c2)nc1.O=C(CC1CCC(=Cc2cccc(Oc3ccc(Br)cn3)c2)CC1)c1cccnc1
InChIInChI=1S/C26H23N3O2.C25H23BrN2O2/c27-16-22-10-11-26(29-17-22)31-24-5-1-3-21(14-24)13-19-6-8-20(9-7-19)15-25(30)23-4-2-12-28-18-23;26-22-10-11-25(28-17-22)30-23-5-1-3-20(14-23)13-18-6-8-19(9-7-18)15-24(29)21-4-2-12-27-16-21/h1-5,10-14,17-18,20H,6-9,15H2;1-5,10-14,16-17,19H,6-9,15H2/b19-13-;18-13-
InChIKeyJTAGELADUHTNSO-QSRGGGQESA-N
XLogP12.87
TPSA127.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.86
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile (CID 159015399) is 2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile is N#Cc1ccc(Oc2cccc(C=C3CCC(CC(=O)c4cccnc4)CC3)c2)nc1.O=C(CC1CCC(=Cc2cccc(Oc3ccc(Br)cn3)c2)CC1)c1cccnc1.
What is the InChIKey of 2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile?
The InChIKey is JTAGELADUHTNSO-QSRGGGQESA-N. The full InChI is InChI=1S/C26H23N3O2.C25H23BrN2O2/c27-16-22-10-11-26(29-17-22)31-24-5-1-3-21(14-24)13-19-6-8-20(9-7-19)15-25(30)23-4-2-12-28-18-23;26-22-10-11-25(28-17-22)30-23-5-1-3-20(14-23)13-18-6-8-19(9-7-18)15-24(29)21-4-2-12-27-16-21/h1-5,10-14,17-18,20H,6-9,15H2;1-5,10-14,16-17,19H,6-9,15H2/b19-13-;18-13-.
What are the key properties of 2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile?
2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile has a molecular weight of 872.86 g/mol, XLogP of 12.87, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone;6-[3-[[4-(2-oxo-2-pyridin-3-ylethyl)cyclohexylidene]methyl]phenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 159015399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).