bromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol

C49H54BrO6P — CID 160779593

IUPACbromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol
SMILESBrCc1ccccc1.CCOP(=O)(Cc1ccccc1)OCC.COc1cc(C)cc(/C=C/c2ccccc2)c1.COc1cc(O)cc(/C=C/c2ccccc2)c1
InChIInChI=1S/C16H16O.C15H14O2.C11H17O3P.C7H7Br/c1-13-10-15(12-16(11-13)17-2)9-8-14-6-4-3-5-7-14;1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12;1-3-13-15(12,14-4-2)10-11-8-6-5-7-9-11;8-6-7-4-2-1-3-5-7/h3-12H,1-2H3;2-11,16H,1H3;5-9H,3-4,10H2,1-2H3;1-5H,6H2/b9-8+;8-7+;;
InChIKeySAJZLFHCTGVBEX-VTIOOFTASA-N
MW849.84 g/mol
LogP13.78
Rot. Bonds13

About bromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol

bromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol (PubChem CID 160779593) has the molecular formula C49H54BrO6P and a molecular weight of 849.84 g/mol. Its IUPAC name is bromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol.

Molecular Properties

Compound Namebromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol
PubChem CID160779593
Molecular FormulaC49H54BrO6P
Molecular Weight849.84 g/mol
Exact Mass848.28
IUPAC Namebromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol
SMILESBrCc1ccccc1.CCOP(=O)(Cc1ccccc1)OCC.COc1cc(C)cc(/C=C/c2ccccc2)c1.COc1cc(O)cc(/C=C/c2ccccc2)c1
InChIInChI=1S/C16H16O.C15H14O2.C11H17O3P.C7H7Br/c1-13-10-15(12-16(11-13)17-2)9-8-14-6-4-3-5-7-14;1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12;1-3-13-15(12,14-4-2)10-11-8-6-5-7-9-11;8-6-7-4-2-1-3-5-7/h3-12H,1-2H3;2-11,16H,1H3;5-9H,3-4,10H2,1-2H3;1-5H,6H2/b9-8+;8-7+;;
InChIKeySAJZLFHCTGVBEX-VTIOOFTASA-N
XLogP13.78
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.84
LogP ≤ 513.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]phenol
CID 58288557
1-[benzyl(ethoxy)phosphoryl]oxy-4-methoxybenzene
CID 137470189
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
methane;3-methoxy-5-[(Z)-2-(4-methoxyphenyl)ethenyl]phenol;3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenol
CID 159204290
3-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxyphenol
CID 102318988
2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole
CID 15738670
N-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline
CID 89327832
ethane;3-methoxy-5-[(Z)-2-(6-pyridin-2-yl-3-pyridinyl)ethenyl]phenol
CID 142259513
3-methoxy-5-[2-(3-methylphenoxy)ethenyl]phenol
CID 74338652
1-[[benzyl(ethoxy)phosphoryl]oxymethyl]-2-chlorobenzene
CID 173306298
3-methoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenol
CID 146557321
benzyl 3-(diethoxyphosphorylmethyl)benzoate
CID 10926532

Frequently Asked Questions

What is the IUPAC name of bromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol?
The IUPAC name of bromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol (CID 160779593) is bromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol.
What is the SMILES notation for bromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol?
The canonical SMILES for bromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol is BrCc1ccccc1.CCOP(=O)(Cc1ccccc1)OCC.COc1cc(C)cc(/C=C/c2ccccc2)c1.COc1cc(O)cc(/C=C/c2ccccc2)c1.
What is the InChIKey of bromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol?
The InChIKey is SAJZLFHCTGVBEX-VTIOOFTASA-N. The full InChI is InChI=1S/C16H16O.C15H14O2.C11H17O3P.C7H7Br/c1-13-10-15(12-16(11-13)17-2)9-8-14-6-4-3-5-7-14;1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12;1-3-13-15(12,14-4-2)10-11-8-6-5-7-9-11;8-6-7-4-2-1-3-5-7/h3-12H,1-2H3;2-11,16H,1H3;5-9H,3-4,10H2,1-2H3;1-5H,6H2/b9-8+;8-7+;;.
What are the key properties of bromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol?
bromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol has a molecular weight of 849.84 g/mol, XLogP of 13.78, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylbenzene;diethoxyphosphorylmethylbenzene;1-methoxy-3-methyl-5-[(E)-2-phenylethenyl]benzene;3-methoxy-5-[(E)-2-phenylethenyl]phenol is sourced from PubChem (CID 160779593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).