1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide

C113H109BBr8N3O9P3 — CID 163641760

IUPAC1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide
SMILESBrB(Br)Br.BrP(Br)Br.COc1ccc(/C=C/c2cccc(C#N)c2)c(C)c1.COc1ccc(C=O)c(C)c1.COc1ccc(CBr)c(C)c1.COc1ccc(CO)c(C)c1.COc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1.COc1cccc(C#N)c1.Cc1cc(O)ccc1/C=C/c1cccc(C#N)c1.[Br-].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H26OP.C18H15P.C17H15NO.C16H13NO.C9H11BrO.C9H12O2.C9H10O2.C8H7NO.BBr3.Br3P.BrH/c1-22-20-24(28-2)19-18-23(22)21-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-10-17(19-2)9-8-16(13)7-6-14-4-3-5-15(11-14)12-18;1-12-9-16(18)8-7-15(12)6-5-13-3-2-4-14(10-13)11-17;3*1-7-5-9(11-2)4-3-8(7)6-10;1-10-8-4-2-3-7(5-8)6-9;2-1(3)4;1-4(2)3;/h3-20H,21H2,1-2H3;1-15H;3-11H,1-2H3;2-10,18H,1H3;3-5H,6H2,1-2H3;3-5,10H,6H2,1-2H3;3-6H,1-2H3;2-5H,1H3;;;1H/q+1;;;;;;;;;;/p-1/b;;7-6+;6-5+;;;;;;;
InChIKeyKBBVGUUZIPKERF-VRONLKMRSA-M
MW2396.09 g/mol
LogP27.07
Rot. Bonds21

About 1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide

1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide (PubChem CID 163641760) has the molecular formula C113H109BBr8N3O9P3 and a molecular weight of 2396.09 g/mol. Its IUPAC name is 1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide.

Molecular Properties

Compound Name1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide
PubChem CID163641760
Molecular FormulaC113H109BBr8N3O9P3
Molecular Weight2396.09 g/mol
Exact Mass2387.09
IUPAC Name1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide
SMILESBrB(Br)Br.BrP(Br)Br.COc1ccc(/C=C/c2cccc(C#N)c2)c(C)c1.COc1ccc(C=O)c(C)c1.COc1ccc(CBr)c(C)c1.COc1ccc(CO)c(C)c1.COc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1.COc1cccc(C#N)c1.Cc1cc(O)ccc1/C=C/c1cccc(C#N)c1.[Br-].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H26OP.C18H15P.C17H15NO.C16H13NO.C9H11BrO.C9H12O2.C9H10O2.C8H7NO.BBr3.Br3P.BrH/c1-22-20-24(28-2)19-18-23(22)21-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-10-17(19-2)9-8-16(13)7-6-14-4-3-5-15(11-14)12-18;1-12-9-16(18)8-7-15(12)6-5-13-3-2-4-14(10-13)11-17;3*1-7-5-9(11-2)4-3-8(7)6-10;1-10-8-4-2-3-7(5-8)6-9;2-1(3)4;1-4(2)3;/h3-20H,21H2,1-2H3;1-15H;3-11H,1-2H3;2-10,18H,1H3;3-5H,6H2,1-2H3;3-5,10H,6H2,1-2H3;3-6H,1-2H3;2-5H,1H3;;;1H/q+1;;;;;;;;;;/p-1/b;;7-6+;6-5+;;;;;;;
InChIKeyKBBVGUUZIPKERF-VRONLKMRSA-M
XLogP27.07
TPSA184.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002396.09
LogP ≤ 527.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide?
The IUPAC name of 1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide (CID 163641760) is 1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide.
What is the SMILES notation for 1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide?
The canonical SMILES for 1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide is BrB(Br)Br.BrP(Br)Br.COc1ccc(/C=C/c2cccc(C#N)c2)c(C)c1.COc1ccc(C=O)c(C)c1.COc1ccc(CBr)c(C)c1.COc1ccc(CO)c(C)c1.COc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1.COc1cccc(C#N)c1.Cc1cc(O)ccc1/C=C/c1cccc(C#N)c1.[Br-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide?
The InChIKey is KBBVGUUZIPKERF-VRONLKMRSA-M. The full InChI is InChI=1S/C27H26OP.C18H15P.C17H15NO.C16H13NO.C9H11BrO.C9H12O2.C9H10O2.C8H7NO.BBr3.Br3P.BrH/c1-22-20-24(28-2)19-18-23(22)21-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-10-17(19-2)9-8-16(13)7-6-14-4-3-5-15(11-14)12-18;1-12-9-16(18)8-7-15(12)6-5-13-3-2-4-14(10-13)11-17;3*1-7-5-9(11-2)4-3-8(7)6-10;1-10-8-4-2-3-7(5-8)6-9;2-1(3)4;1-4(2)3;/h3-20H,21H2,1-2H3;1-15H;3-11H,1-2H3;2-10,18H,1H3;3-5H,6H2,1-2H3;3-5,10H,6H2,1-2H3;3-6H,1-2H3;2-5H,1H3;;;1H/q+1;;;;;;;;;;/p-1/b;;7-6+;6-5+;;;;;;;.
What are the key properties of 1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide?
1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide has a molecular weight of 2396.09 g/mol, XLogP of 27.07, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide is sourced from PubChem (CID 163641760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).