1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene

C25H46O7P2 — CID 101102502

IUPAC1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene
SMILESCCCCC(CC)Cc1cc(CP(=O)(OCC)OCC)c(OC)cc1CP(=O)(OCC)OCC
InChIInChI=1S/C25H46O7P2/c1-8-14-15-21(9-2)16-22-17-24(20-34(27,31-12-5)32-13-6)25(28-7)18-23(22)19-33(26,29-10-3)30-11-4/h17-18,21H,8-16,19-20H2,1-7H3
InChIKeyCXVOETXEKAPREW-UHFFFAOYSA-N
MW520.58 g/mol
LogP7.99
Rot. Bonds19

About 1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene

1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene (PubChem CID 101102502) has the molecular formula C25H46O7P2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene.

Molecular Properties

Compound Name1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene
PubChem CID101102502
Molecular FormulaC25H46O7P2
Molecular Weight520.58 g/mol
Exact Mass520.27
IUPAC Name1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene
SMILESCCCCC(CC)Cc1cc(CP(=O)(OCC)OCC)c(OC)cc1CP(=O)(OCC)OCC
InChIInChI=1S/C25H46O7P2/c1-8-14-15-21(9-2)16-22-17-24(20-34(27,31-12-5)32-13-6)25(28-7)18-23(22)19-33(26,29-10-3)30-11-4/h17-18,21H,8-16,19-20H2,1-7H3
InChIKeyCXVOETXEKAPREW-UHFFFAOYSA-N
XLogP7.99
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene 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

1-(2-ethylhexyl)-2-methoxybenzene
CID 160716483
1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene
CID 102588000
2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane
CID 102485454
1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
4-(diethoxyphosphorylmethyl)octane
CID 102507048
2-(2-ethylhexyl)-8-methoxy-4,6-dimethylquinoline
CID 161412438
4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde
CID 15045720
2-(2-ethylhexyl)-3-methoxy-1H-pyrrole
CID 162020150
1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene
CID 58749963
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
4-(diethoxyphosphorylmethyl)-2-methoxy-6-methylphenol
CID 57349790
1,4-dimethoxy-2-(2-octadecylicosyl)benzene
CID 19875610

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene?
The IUPAC name of 1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene (CID 101102502) is 1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene.
What is the SMILES notation for 1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene?
The canonical SMILES for 1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene is CCCCC(CC)Cc1cc(CP(=O)(OCC)OCC)c(OC)cc1CP(=O)(OCC)OCC.
What is the InChIKey of 1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene?
The InChIKey is CXVOETXEKAPREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O7P2/c1-8-14-15-21(9-2)16-22-17-24(20-34(27,31-12-5)32-13-6)25(28-7)18-23(22)19-33(26,29-10-3)30-11-4/h17-18,21H,8-16,19-20H2,1-7H3.
What are the key properties of 1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene?
1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene has a molecular weight of 520.58 g/mol, XLogP of 7.99, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene is sourced from PubChem (CID 101102502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).