2-[[(2,6-dimethoxyphenyl)methyl-octylphosphoryl]methyl]-1,3-dimethoxybenzene

C26H39O5P — CID 151808322

IUPAC2-[[(2,6-dimethoxyphenyl)methyl-octylphosphoryl]methyl]-1,3-dimethoxybenzene
SMILESCCCCCCCCP(=O)(Cc1c(OC)cccc1OC)Cc1c(OC)cccc1OC
InChIInChI=1S/C26H39O5P/c1-6-7-8-9-10-11-18-32(27,19-21-23(28-2)14-12-15-24(21)29-3)20-22-25(30-4)16-13-17-26(22)31-5/h12-17H,6-11,18-20H2,1-5H3
InChIKeySABPMSGHOQZUSM-UHFFFAOYSA-N
MW462.57 g/mol
LogP7.14
Rot. Bonds15

About 2-[[(2,6-dimethoxyphenyl)methyl-octylphosphoryl]methyl]-1,3-dimethoxybenzene

2-[[(2,6-dimethoxyphenyl)methyl-octylphosphoryl]methyl]-1,3-dimethoxybenzene (PubChem CID 151808322) has the molecular formula C26H39O5P and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[[(2,6-dimethoxyphenyl)methyl-octylphosphoryl]methyl]-1,3-dimethoxybenzene.

Molecular Properties

Compound Name2-[[(2,6-dimethoxyphenyl)methyl-octylphosphoryl]methyl]-1,3-dimethoxybenzene
PubChem CID151808322
Molecular FormulaC26H39O5P
Molecular Weight462.57 g/mol
Exact Mass462.25
IUPAC Name2-[[(2,6-dimethoxyphenyl)methyl-octylphosphoryl]methyl]-1,3-dimethoxybenzene
SMILESCCCCCCCCP(=O)(Cc1c(OC)cccc1OC)Cc1c(OC)cccc1OC
InChIInChI=1S/C26H39O5P/c1-6-7-8-9-10-11-18-32(27,19-21-23(28-2)14-12-15-24(21)29-3)20-22-25(30-4)16-13-17-26(22)31-5/h12-17H,6-11,18-20H2,1-5H3
InChIKeySABPMSGHOQZUSM-UHFFFAOYSA-N
XLogP7.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1,3-dimethoxybenzene
CID 524840
2-[butyl-(2,6-dimethoxyphenoxy)phosphoryl]oxy-1,3-dimethoxybenzene
CID 91739119
[(2,6-dimethoxybenzoyl)-octylphosphoryl]-phenylmethanone
CID 175778969
1-chloro-2-hexyl-3-methoxybenzene
CID 166753940
1-didodecylphosphoryldodecane
CID 12543829
1-dihexylphosphorylhexane;1-dioctylphosphoryloctane
CID 121237547
[cyclohexyl(hexyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 22183286
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
1-dibutylphosphoryl-2-methoxybenzene
CID 15651948
1-chloro-3-methoxy-2-pentylbenzene
CID 173336348
[butyl(propyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 22183630
2-butyl-3-methoxybenzaldehyde
CID 86170278

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dimethoxyphenyl)methyl-octylphosphoryl]methyl]-1,3-dimethoxybenzene?
The IUPAC name of 2-[[(2,6-dimethoxyphenyl)methyl-octylphosphoryl]methyl]-1,3-dimethoxybenzene (CID 151808322) is 2-[[(2,6-dimethoxyphenyl)methyl-octylphosphoryl]methyl]-1,3-dimethoxybenzene.
What is the SMILES notation for 2-[[(2,6-dimethoxyphenyl)methyl-octylphosphoryl]methyl]-1,3-dimethoxybenzene?
The canonical SMILES for 2-[[(2,6-dimethoxyphenyl)methyl-octylphosphoryl]methyl]-1,3-dimethoxybenzene is CCCCCCCCP(=O)(Cc1c(OC)cccc1OC)Cc1c(OC)cccc1OC.
What is the InChIKey of 2-[[(2,6-dimethoxyphenyl)methyl-octylphosphoryl]methyl]-1,3-dimethoxybenzene?
The InChIKey is SABPMSGHOQZUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39O5P/c1-6-7-8-9-10-11-18-32(27,19-21-23(28-2)14-12-15-24(21)29-3)20-22-25(30-4)16-13-17-26(22)31-5/h12-17H,6-11,18-20H2,1-5H3.
What are the key properties of 2-[[(2,6-dimethoxyphenyl)methyl-octylphosphoryl]methyl]-1,3-dimethoxybenzene?
2-[[(2,6-dimethoxyphenyl)methyl-octylphosphoryl]methyl]-1,3-dimethoxybenzene has a molecular weight of 462.57 g/mol, XLogP of 7.14, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-dimethoxyphenyl)methyl-octylphosphoryl]methyl]-1,3-dimethoxybenzene is sourced from PubChem (CID 151808322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).