4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione

C138H143BrN2O12 — CID 159067445

IUPAC4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione
SMILESCC(C)(C)Oc1ccc(C(CC(=O)Cc2ccccc2)CC(=O)Cc2ccccc2)cc1.O=C(Cc1ccccc1)CC(CC(=O)Cc1ccccc1)c1ccc(Br)cc1.O=C(Cc1ccccc1)CC(CC(=O)Cc1ccccc1)c1ccc(N2CCCC2)cc1.O=C(Cc1ccccc1)CC(CC(=O)Cc1ccccc1)c1ccc(N2CCCCC2)cc1.O=C(Cc1ccccc1)CC(CC(=O)Cc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C30H33NO2.C29H31NO2.C29H32O3.C25H23BrO2.C25H24O3/c32-29(20-24-10-4-1-5-11-24)22-27(23-30(33)21-25-12-6-2-7-13-25)26-14-16-28(17-15-26)31-18-8-3-9-19-31;31-28(19-23-9-3-1-4-10-23)21-26(22-29(32)20-24-11-5-2-6-12-24)25-13-15-27(16-14-25)30-17-7-8-18-30;1-29(2,3)32-28-16-14-24(15-17-28)25(20-26(30)18-22-10-6-4-7-11-22)21-27(31)19-23-12-8-5-9-13-23;2*26-23-13-11-21(12-14-23)22(17-24(27)15-19-7-3-1-4-8-19)18-25(28)16-20-9-5-2-6-10-20/h1-2,4-7,10-17,27H,3,8-9,18-23H2;1-6,9-16,26H,7-8,17-22H2;4-17,25H,18-21H2,1-3H3;1-14,22H,15-18H2;1-14,22,26H,15-18H2
InChIKeyJZFUXZZUVUNPEA-UHFFFAOYSA-N
MW2101.57 g/mol
LogP29.11
Rot. Bonds48

About 4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione

4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione (PubChem CID 159067445) has the molecular formula C138H143BrN2O12 and a molecular weight of 2101.57 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione.

Molecular Properties

Compound Name4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione
PubChem CID159067445
Molecular FormulaC138H143BrN2O12
Molecular Weight2101.57 g/mol
Exact Mass2098.98
IUPAC Name4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione
SMILESCC(C)(C)Oc1ccc(C(CC(=O)Cc2ccccc2)CC(=O)Cc2ccccc2)cc1.O=C(Cc1ccccc1)CC(CC(=O)Cc1ccccc1)c1ccc(Br)cc1.O=C(Cc1ccccc1)CC(CC(=O)Cc1ccccc1)c1ccc(N2CCCC2)cc1.O=C(Cc1ccccc1)CC(CC(=O)Cc1ccccc1)c1ccc(N2CCCCC2)cc1.O=C(Cc1ccccc1)CC(CC(=O)Cc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C30H33NO2.C29H31NO2.C29H32O3.C25H23BrO2.C25H24O3/c32-29(20-24-10-4-1-5-11-24)22-27(23-30(33)21-25-12-6-2-7-13-25)26-14-16-28(17-15-26)31-18-8-3-9-19-31;31-28(19-23-9-3-1-4-10-23)21-26(22-29(32)20-24-11-5-2-6-12-24)25-13-15-27(16-14-25)30-17-7-8-18-30;1-29(2,3)32-28-16-14-24(15-17-28)25(20-26(30)18-22-10-6-4-7-11-22)21-27(31)19-23-12-8-5-9-13-23;2*26-23-13-11-21(12-14-23)22(17-24(27)15-19-7-3-1-4-8-19)18-25(28)16-20-9-5-2-6-10-20/h1-2,4-7,10-17,27H,3,8-9,18-23H2;1-6,9-16,26H,7-8,17-22H2;4-17,25H,18-21H2,1-3H3;1-14,22H,15-18H2;1-14,22,26H,15-18H2
InChIKeyJZFUXZZUVUNPEA-UHFFFAOYSA-N
XLogP29.11
TPSA206.64 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds48
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002101.57
LogP ≤ 529.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione?
The IUPAC name of 4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione (CID 159067445) is 4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione.
What is the SMILES notation for 4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione?
The canonical SMILES for 4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione is CC(C)(C)Oc1ccc(C(CC(=O)Cc2ccccc2)CC(=O)Cc2ccccc2)cc1.O=C(Cc1ccccc1)CC(CC(=O)Cc1ccccc1)c1ccc(Br)cc1.O=C(Cc1ccccc1)CC(CC(=O)Cc1ccccc1)c1ccc(N2CCCC2)cc1.O=C(Cc1ccccc1)CC(CC(=O)Cc1ccccc1)c1ccc(N2CCCCC2)cc1.O=C(Cc1ccccc1)CC(CC(=O)Cc1ccccc1)c1ccc(O)cc1.
What is the InChIKey of 4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione?
The InChIKey is JZFUXZZUVUNPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO2.C29H31NO2.C29H32O3.C25H23BrO2.C25H24O3/c32-29(20-24-10-4-1-5-11-24)22-27(23-30(33)21-25-12-6-2-7-13-25)26-14-16-28(17-15-26)31-18-8-3-9-19-31;31-28(19-23-9-3-1-4-10-23)21-26(22-29(32)20-24-11-5-2-6-12-24)25-13-15-27(16-14-25)30-17-7-8-18-30;1-29(2,3)32-28-16-14-24(15-17-28)25(20-26(30)18-22-10-6-4-7-11-22)21-27(31)19-23-12-8-5-9-13-23;2*26-23-13-11-21(12-14-23)22(17-24(27)15-19-7-3-1-4-8-19)18-25(28)16-20-9-5-2-6-10-20/h1-2,4-7,10-17,27H,3,8-9,18-23H2;1-6,9-16,26H,7-8,17-22H2;4-17,25H,18-21H2,1-3H3;1-14,22H,15-18H2;1-14,22,26H,15-18H2.
What are the key properties of 4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione?
4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione has a molecular weight of 2101.57 g/mol, XLogP of 29.11, 48 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1,7-diphenylheptane-2,6-dione;1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione;1,7-diphenyl-4-(4-pyrrolidin-1-ylphenyl)heptane-2,6-dione;4-(4-hydroxyphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,7-diphenylheptane-2,6-dione is sourced from PubChem (CID 159067445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).