2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide

C106H93BrClN5O12S2 — CID 159450241

IUPAC2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCC(=O)c1c(C)cc(Cl)cc1C.CC(=O)c1c(C)cc(Oc2ccc(Oc3ccccc3)cc2)cc1C.Cc1cc(Oc2ccc(Oc3ccccc3)cc2)cc(C)c1-c1csc(N)n1.Cc1cc(Oc2ccc(Oc3ccccc3)cc2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.Cc1cc(Oc2ccc(Oc3ccccc3)cc2)cc(C)c1C(=O)CBr
InChIInChI=1S/C29H23N3O3S.C23H20N2O2S.C22H19BrO3.C22H20O3.C10H11ClO/c1-19-16-25(35-24-10-8-23(9-11-24)34-22-6-4-3-5-7-22)17-20(2)27(19)26-18-36-29(31-26)32-28(33)21-12-14-30-15-13-21;1-15-12-20(13-16(2)22(15)21-14-28-23(24)25-21)27-19-10-8-18(9-11-19)26-17-6-4-3-5-7-17;1-15-12-20(13-16(2)22(15)21(24)14-23)26-19-10-8-18(9-11-19)25-17-6-4-3-5-7-17;1-15-13-21(14-16(2)22(15)17(3)23)25-20-11-9-19(10-12-20)24-18-7-5-4-6-8-18;1-6-4-9(11)5-7(2)10(6)8(3)12/h3-18H,1-2H3,(H,31,32,33);3-14H,1-2H3,(H2,24,25);3-13H,14H2,1-2H3;4-14H,1-3H3;4-5H,1-3H3
InChIKeyLTGXNMHWZANXRR-UHFFFAOYSA-N
MW1808.42 g/mol
LogP29.97
Rot. Bonds24

About 2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide

2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (PubChem CID 159450241) has the molecular formula C106H93BrClN5O12S2 and a molecular weight of 1808.42 g/mol. Its IUPAC name is 2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
PubChem CID159450241
Molecular FormulaC106H93BrClN5O12S2
Molecular Weight1808.42 g/mol
Exact Mass1805.51
IUPAC Name2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCC(=O)c1c(C)cc(Cl)cc1C.CC(=O)c1c(C)cc(Oc2ccc(Oc3ccccc3)cc2)cc1C.Cc1cc(Oc2ccc(Oc3ccccc3)cc2)cc(C)c1-c1csc(N)n1.Cc1cc(Oc2ccc(Oc3ccccc3)cc2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.Cc1cc(Oc2ccc(Oc3ccccc3)cc2)cc(C)c1C(=O)CBr
InChIInChI=1S/C29H23N3O3S.C23H20N2O2S.C22H19BrO3.C22H20O3.C10H11ClO/c1-19-16-25(35-24-10-8-23(9-11-24)34-22-6-4-3-5-7-22)17-20(2)27(19)26-18-36-29(31-26)32-28(33)21-12-14-30-15-13-21;1-15-12-20(13-16(2)22(15)21-14-28-23(24)25-21)27-19-10-8-18(9-11-19)26-17-6-4-3-5-7-17;1-15-12-20(13-16(2)22(15)21(24)14-23)26-19-10-8-18(9-11-19)25-17-6-4-3-5-7-17;1-15-13-21(14-16(2)22(15)17(3)23)25-20-11-9-19(10-12-20)24-18-7-5-4-6-8-18;1-6-4-9(11)5-7(2)10(6)8(3)12/h3-18H,1-2H3,(H,31,32,33);3-14H,1-2H3,(H2,24,25);3-13H,14H2,1-2H3;4-14H,1-3H3;4-5H,1-3H3
InChIKeyLTGXNMHWZANXRR-UHFFFAOYSA-N
XLogP29.97
TPSA218.84 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001808.42
LogP ≤ 529.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (CID 159450241) is 2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is CC(=O)c1c(C)cc(Cl)cc1C.CC(=O)c1c(C)cc(Oc2ccc(Oc3ccccc3)cc2)cc1C.Cc1cc(Oc2ccc(Oc3ccccc3)cc2)cc(C)c1-c1csc(N)n1.Cc1cc(Oc2ccc(Oc3ccccc3)cc2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.Cc1cc(Oc2ccc(Oc3ccccc3)cc2)cc(C)c1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The InChIKey is LTGXNMHWZANXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3S.C23H20N2O2S.C22H19BrO3.C22H20O3.C10H11ClO/c1-19-16-25(35-24-10-8-23(9-11-24)34-22-6-4-3-5-7-22)17-20(2)27(19)26-18-36-29(31-26)32-28(33)21-12-14-30-15-13-21;1-15-12-20(13-16(2)22(15)21-14-28-23(24)25-21)27-19-10-8-18(9-11-19)26-17-6-4-3-5-7-17;1-15-12-20(13-16(2)22(15)21(24)14-23)26-19-10-8-18(9-11-19)25-17-6-4-3-5-7-17;1-15-13-21(14-16(2)22(15)17(3)23)25-20-11-9-19(10-12-20)24-18-7-5-4-6-8-18;1-6-4-9(11)5-7(2)10(6)8(3)12/h3-18H,1-2H3,(H,31,32,33);3-14H,1-2H3,(H2,24,25);3-13H,14H2,1-2H3;4-14H,1-3H3;4-5H,1-3H3.
What are the key properties of 2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 1808.42 g/mol, XLogP of 29.97, 24 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;1-(4-chloro-2,6-dimethylphenyl)ethanone;1-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-amine;N-[4-[2,6-dimethyl-4-(4-phenoxyphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 159450241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).