1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene

C34H42BrClO6P2 — CID 158084971

IUPAC1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene
SMILESCCOP(=O)(Cl)OCC.CCOP(=O)(OCC)c1ccccc1-c1ccccc1C.Cc1ccccc1-c1ccccc1Br
InChIInChI=1S/C17H21O3P.C13H11Br.C4H10ClO3P/c1-4-19-21(18,20-5-2)17-13-9-8-12-16(17)15-11-7-6-10-14(15)3;1-10-6-2-3-7-11(10)12-8-4-5-9-13(12)14;1-3-7-9(5,6)8-4-2/h6-13H,4-5H2,1-3H3;2-9H,1H3;3-4H2,1-2H3
InChIKeyFNKDLQODPGBEKE-UHFFFAOYSA-N
MW724.01 g/mol
LogP11.38
Rot. Bonds11

About 1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene

1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene (PubChem CID 158084971) has the molecular formula C34H42BrClO6P2 and a molecular weight of 724.01 g/mol. Its IUPAC name is 1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene
PubChem CID158084971
Molecular FormulaC34H42BrClO6P2
Molecular Weight724.01 g/mol
Exact Mass722.13
IUPAC Name1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene
SMILESCCOP(=O)(Cl)OCC.CCOP(=O)(OCC)c1ccccc1-c1ccccc1C.Cc1ccccc1-c1ccccc1Br
InChIInChI=1S/C17H21O3P.C13H11Br.C4H10ClO3P/c1-4-19-21(18,20-5-2)17-13-9-8-12-16(17)15-11-7-6-10-14(15)3;1-10-6-2-3-7-11(10)12-8-4-5-9-13(12)14;1-3-7-9(5,6)8-4-2/h6-13H,4-5H2,1-3H3;2-9H,1H3;3-4H2,1-2H3
InChIKeyFNKDLQODPGBEKE-UHFFFAOYSA-N
XLogP11.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.01
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-6-methylaniline
CID 54543104
1-[ethoxy-(2-methylphenyl)phosphoryl]-2-methylbenzene
CID 23081831
1-diethoxyphosphoryl-4-methylnaphthalene
CID 122695096
1-(2-diphenylphosphorylphenyl)-2-methylbenzene
CID 15531741
1,2-dichloro-3-diethoxyphosphorylbenzene
CID 166609863
1-diethoxyphosphoryl-2-[2-[2-(2-diethoxyphosphorylphenoxy)ethoxy]ethoxy]benzene
CID 14246803
1-(2-diethoxyphosphorylphenyl)-2-methoxynaphthalene
CID 122233213
1-dibutoxyphosphoryl-2-methylbenzene
CID 12828370
1-diethoxyphosphoryl-2-[ethoxy(phenyl)phosphoryl]benzene
CID 12651419
1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene
CID 162050163
2-diethoxyphosphorylbenzaldehyde;toluene
CID 161160317
8-bromo-3-diethoxyphosphorylchromen-2-one
CID 134912277

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene?
The IUPAC name of 1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene (CID 158084971) is 1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene.
What is the SMILES notation for 1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene?
The canonical SMILES for 1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene is CCOP(=O)(Cl)OCC.CCOP(=O)(OCC)c1ccccc1-c1ccccc1C.Cc1ccccc1-c1ccccc1Br.
What is the InChIKey of 1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene?
The InChIKey is FNKDLQODPGBEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O3P.C13H11Br.C4H10ClO3P/c1-4-19-21(18,20-5-2)17-13-9-8-12-16(17)15-11-7-6-10-14(15)3;1-10-6-2-3-7-11(10)12-8-4-5-9-13(12)14;1-3-7-9(5,6)8-4-2/h6-13H,4-5H2,1-3H3;2-9H,1H3;3-4H2,1-2H3.
What are the key properties of 1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene?
1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene has a molecular weight of 724.01 g/mol, XLogP of 11.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene is sourced from PubChem (CID 158084971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).