1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole

C68H66BF4I2N5O5 — CID 158672810

IUPAC1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole
SMILESC1=CN=CC1.CC1(C)OB(c2ccc(CC(=O)c3c(F)cccc3F)cc2)OC1(C)C.Cc1ccc(CO)cc1I.Cc1ccc(Cn2ccnc2)cc1-c1ccc(CC(=O)c2c(F)cccc2F)cc1.Cc1ccc(Cn2ccnc2)cc1I
InChIInChI=1S/C25H20F2N2O.C20H21BF2O3.C11H11IN2.C8H9IO.C4H5N/c1-17-5-6-19(15-29-12-11-28-16-29)13-21(17)20-9-7-18(8-10-20)14-24(30)25-22(26)3-2-4-23(25)27;1-19(2)20(3,4)26-21(25-19)14-10-8-13(9-11-14)12-17(24)18-15(22)6-5-7-16(18)23;1-9-2-3-10(6-11(9)12)7-14-5-4-13-8-14;1-6-2-3-7(5-10)4-8(6)9;1-2-4-5-3-1/h2-13,16H,14-15H2,1H3;5-11H,12H2,1-4H3;2-6,8H,7H2,1H3;2-4,10H,5H2,1H3;1,3-4H,2H2
InChIKeyIEDQZBZZMIPESA-UHFFFAOYSA-N
MW1373.92 g/mol
LogP15.21
Rot. Bonds13

About 1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole

1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole (PubChem CID 158672810) has the molecular formula C68H66BF4I2N5O5 and a molecular weight of 1373.92 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole
PubChem CID158672810
Molecular FormulaC68H66BF4I2N5O5
Molecular Weight1373.92 g/mol
Exact Mass1373.32
IUPAC Name1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole
SMILESC1=CN=CC1.CC1(C)OB(c2ccc(CC(=O)c3c(F)cccc3F)cc2)OC1(C)C.Cc1ccc(CO)cc1I.Cc1ccc(Cn2ccnc2)cc1-c1ccc(CC(=O)c2c(F)cccc2F)cc1.Cc1ccc(Cn2ccnc2)cc1I
InChIInChI=1S/C25H20F2N2O.C20H21BF2O3.C11H11IN2.C8H9IO.C4H5N/c1-17-5-6-19(15-29-12-11-28-16-29)13-21(17)20-9-7-18(8-10-20)14-24(30)25-22(26)3-2-4-23(25)27;1-19(2)20(3,4)26-21(25-19)14-10-8-13(9-11-14)12-17(24)18-15(22)6-5-7-16(18)23;1-9-2-3-10(6-11(9)12)7-14-5-4-13-8-14;1-6-2-3-7(5-10)4-8(6)9;1-2-4-5-3-1/h2-13,16H,14-15H2,1H3;5-11H,12H2,1-4H3;2-6,8H,7H2,1H3;2-4,10H,5H2,1H3;1,3-4H,2H2
InChIKeyIEDQZBZZMIPESA-UHFFFAOYSA-N
XLogP15.21
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001373.92
LogP ≤ 515.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole (CID 158672810) is 1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole is C1=CN=CC1.CC1(C)OB(c2ccc(CC(=O)c3c(F)cccc3F)cc2)OC1(C)C.Cc1ccc(CO)cc1I.Cc1ccc(Cn2ccnc2)cc1-c1ccc(CC(=O)c2c(F)cccc2F)cc1.Cc1ccc(Cn2ccnc2)cc1I.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole?
The InChIKey is IEDQZBZZMIPESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O.C20H21BF2O3.C11H11IN2.C8H9IO.C4H5N/c1-17-5-6-19(15-29-12-11-28-16-29)13-21(17)20-9-7-18(8-10-20)14-24(30)25-22(26)3-2-4-23(25)27;1-19(2)20(3,4)26-21(25-19)14-10-8-13(9-11-14)12-17(24)18-15(22)6-5-7-16(18)23;1-9-2-3-10(6-11(9)12)7-14-5-4-13-8-14;1-6-2-3-7(5-10)4-8(6)9;1-2-4-5-3-1/h2-13,16H,14-15H2,1H3;5-11H,12H2,1-4H3;2-6,8H,7H2,1H3;2-4,10H,5H2,1H3;1,3-4H,2H2.
What are the key properties of 1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole?
1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole has a molecular weight of 1373.92 g/mol, XLogP of 15.21, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-[4-[5-(imidazol-1-ylmethyl)-2-methylphenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;(3-iodo-4-methylphenyl)methanol;1-[(3-iodo-4-methylphenyl)methyl]imidazole;3H-pyrrole is sourced from PubChem (CID 158672810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).