1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene

C28H33O4P — CID 46867860

IUPAC1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene
SMILESC=C(CCCCCC)C(c1cccc(OC)c1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C28H33O4P/c1-4-5-6-9-15-23(2)28(24-16-14-21-27(22-24)30-3)33(29,31-25-17-10-7-11-18-25)32-26-19-12-8-13-20-26/h7-8,10-14,16-22,28H,2,4-6,9,15H2,1,3H3
InChIKeyLYFSGJHOEOLYFK-UHFFFAOYSA-N
MW464.54 g/mol
LogP8.61
Rot. Bonds13

About 1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene

1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene (PubChem CID 46867860) has the molecular formula C28H33O4P and a molecular weight of 464.54 g/mol. Its IUPAC name is 1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene.

Molecular Properties

Compound Name1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene
PubChem CID46867860
Molecular FormulaC28H33O4P
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene
SMILESC=C(CCCCCC)C(c1cccc(OC)c1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C28H33O4P/c1-4-5-6-9-15-23(2)28(24-16-14-21-27(22-24)30-3)33(29,31-25-17-10-7-11-18-25)32-26-19-12-8-13-20-26/h7-8,10-14,16-22,28H,2,4-6,9,15H2,1,3H3
InChIKeyLYFSGJHOEOLYFK-UHFFFAOYSA-N
XLogP8.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene
CID 46867859
N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline
CID 4977384
(5S)-5-(3-methoxyphenyl)undecan-6-one
CID 124675003
[2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate
CID 10090720
ethyl 2-(3-methoxyphenyl)-3-oxooctanoate
CID 54216163
disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate
CID 18339738
anisole;hexadecan-2-one
CID 167511071
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
(1R)-1-(3-methoxyphenyl)hexan-1-amine
CID 94505781
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
1-(3-methoxyphenyl)-N-methyloctan-1-amine
CID 62606041
(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171219723

Frequently Asked Questions

What is the IUPAC name of 1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene?
The IUPAC name of 1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene (CID 46867860) is 1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene.
What is the SMILES notation for 1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene?
The canonical SMILES for 1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene is C=C(CCCCCC)C(c1cccc(OC)c1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene?
The InChIKey is LYFSGJHOEOLYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33O4P/c1-4-5-6-9-15-23(2)28(24-16-14-21-27(22-24)30-3)33(29,31-25-17-10-7-11-18-25)32-26-19-12-8-13-20-26/h7-8,10-14,16-22,28H,2,4-6,9,15H2,1,3H3.
What are the key properties of 1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene?
1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene has a molecular weight of 464.54 g/mol, XLogP of 8.61, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene is sourced from PubChem (CID 46867860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).