1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene

C25H36O6P2 — CID 164848716

IUPAC1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
SMILESC=C(C)c1ccc(C)cc1-c1c(OP(C)(=O)OC)cc(CCCCC)cc1OP(C)(=O)OC
InChIInChI=1S/C25H36O6P2/c1-9-10-11-12-20-16-23(30-32(7,26)28-5)25(24(17-20)31-33(8,27)29-6)22-15-19(4)13-14-21(22)18(2)3/h13-17H,2,9-12H2,1,3-8H3
InChIKeyGBQPPXVXFDKCCD-UHFFFAOYSA-N
MW494.51 g/mol
LogP8.12
Rot. Bonds12

About 1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene

1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene (PubChem CID 164848716) has the molecular formula C25H36O6P2 and a molecular weight of 494.51 g/mol. Its IUPAC name is 1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene.

Molecular Properties

Compound Name1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
PubChem CID164848716
Molecular FormulaC25H36O6P2
Molecular Weight494.51 g/mol
Exact Mass494.20
IUPAC Name1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
SMILESC=C(C)c1ccc(C)cc1-c1c(OP(C)(=O)OC)cc(CCCCC)cc1OP(C)(=O)OC
InChIInChI=1S/C25H36O6P2/c1-9-10-11-12-20-16-23(30-32(7,26)28-5)25(24(17-20)31-33(8,27)29-6)22-15-19(4)13-14-21(22)18(2)3/h13-17H,2,9-12H2,1,3-8H3
InChIKeyGBQPPXVXFDKCCD-UHFFFAOYSA-N
XLogP8.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
CID 155570327
3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol
CID 155575872
ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate
CID 155575838
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461217
1-[benzyl(methoxy)phosphoryl]oxy-3-[benzyl(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)benzene
CID 167674736
2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-propylbenzene-1,3-diol
CID 59444390
3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate
CID 155575600
4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
CID 171933983
2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol
CID 171600725
ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575697
methyl N-[[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylphenyl]methyl]-N-ethylcarbamate
CID 156715952
3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575587

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene?
The IUPAC name of 1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene (CID 164848716) is 1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene.
What is the SMILES notation for 1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene?
The canonical SMILES for 1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene is C=C(C)c1ccc(C)cc1-c1c(OP(C)(=O)OC)cc(CCCCC)cc1OP(C)(=O)OC.
What is the InChIKey of 1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene?
The InChIKey is GBQPPXVXFDKCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O6P2/c1-9-10-11-12-20-16-23(30-32(7,26)28-5)25(24(17-20)31-33(8,27)29-6)22-15-19(4)13-14-21(22)18(2)3/h13-17H,2,9-12H2,1,3-8H3.
What are the key properties of 1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene?
1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene has a molecular weight of 494.51 g/mol, XLogP of 8.12, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene is sourced from PubChem (CID 164848716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).