1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene

C28H44BrO9P3 — CID 139552653

IUPAC1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene
SMILESCCOP(=O)(CCc1cc(CBr)cc(Cc2cc(CCP(=O)(OC)OC)cc(CCP(=O)(OC)OC)c2)c1)OCC
InChIInChI=1S/C28H44BrO9P3/c1-7-37-41(32,38-8-2)14-11-25-18-27(21-28(19-25)22-29)20-26-16-23(9-12-39(30,33-3)34-4)15-24(17-26)10-13-40(31,35-5)36-6/h15-19,21H,7-14,20,22H2,1-6H3
InChIKeyDBJKMHBVRMZUFN-UHFFFAOYSA-N
MW697.48 g/mol
LogP8.04
Rot. Bonds20

About 1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene

1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene (PubChem CID 139552653) has the molecular formula C28H44BrO9P3 and a molecular weight of 697.48 g/mol. Its IUPAC name is 1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene.

Molecular Properties

Compound Name1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene
PubChem CID139552653
Molecular FormulaC28H44BrO9P3
Molecular Weight697.48 g/mol
Exact Mass696.14
IUPAC Name1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene
SMILESCCOP(=O)(CCc1cc(CBr)cc(Cc2cc(CCP(=O)(OC)OC)cc(CCP(=O)(OC)OC)c2)c1)OCC
InChIInChI=1S/C28H44BrO9P3/c1-7-37-41(32,38-8-2)14-11-25-18-27(21-28(19-25)22-29)20-26-16-23(9-12-39(30,33-3)34-4)15-24(17-26)10-13-40(31,35-5)36-6/h15-19,21H,7-14,20,22H2,1-6H3
InChIKeyDBJKMHBVRMZUFN-UHFFFAOYSA-N
XLogP8.04
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.48
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene
CID 155789726
methyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate
CID 139533605
2-diethoxyphosphorylethylbenzene
CID 3448525
4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol
CID 155789701
1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene
CID 90738647
4-(2-diethoxyphosphorylethyl)-N,N-diphenylaniline
CID 170420991
1-[ethoxy(methoxy)phosphoryl]butane
CID 86081258
tetrasodium;2-[2-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-phosphonatoethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 161128222
1-[fluoromethyl(methoxy)phosphoryl]oxyethane
CID 13426238
N-(diethoxyphosphorylmethyl)-3,5-bis(dimethoxyphosphorylmethyl)benzamide
CID 102245240
1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene
CID 132525939
1,5-bis(diethoxyphosphoryl)pentan-3-one
CID 12030147

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene?
The IUPAC name of 1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene (CID 139552653) is 1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene.
What is the SMILES notation for 1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene?
The canonical SMILES for 1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene is CCOP(=O)(CCc1cc(CBr)cc(Cc2cc(CCP(=O)(OC)OC)cc(CCP(=O)(OC)OC)c2)c1)OCC.
What is the InChIKey of 1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene?
The InChIKey is DBJKMHBVRMZUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44BrO9P3/c1-7-37-41(32,38-8-2)14-11-25-18-27(21-28(19-25)22-29)20-26-16-23(9-12-39(30,33-3)34-4)15-24(17-26)10-13-40(31,35-5)36-6/h15-19,21H,7-14,20,22H2,1-6H3.
What are the key properties of 1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene?
1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene has a molecular weight of 697.48 g/mol, XLogP of 8.04, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene is sourced from PubChem (CID 139552653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).