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

C41H52O5P2 — CID 167674736

IUPAC1-[benzyl(methoxy)phosphoryl]oxy-3-[benzyl(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)benzene
SMILESC=C(C)c1ccc(C)cc1-c1c(OP(C)(=O)Cc2ccccc2)cc(C(C)(C)CCCCCC)cc1OP(=O)(Cc1ccccc1)OC
InChIInChI=1S/C41H52O5P2/c1-9-10-11-18-25-41(5,6)35-27-38(45-47(8,42)29-33-19-14-12-15-20-33)40(37-26-32(4)23-24-36(37)31(2)3)39(28-35)46-48(43,44-7)30-34-21-16-13-17-22-34/h12-17,19-24,26-28H,2,9-11,18,25,29-30H2,1,3-8H3
InChIKeyUQJOPQHHGSKKDN-UHFFFAOYSA-N
MW686.81 g/mol
LogP12.85
Rot. Bonds17

About 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

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 (PubChem CID 167674736) has the molecular formula C41H52O5P2 and a molecular weight of 686.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[benzyl(methoxy)phosphoryl]oxy-3-[benzyl(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)benzene
PubChem CID167674736
Molecular FormulaC41H52O5P2
Molecular Weight686.81 g/mol
Exact Mass686.33
IUPAC Name1-[benzyl(methoxy)phosphoryl]oxy-3-[benzyl(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)benzene
SMILESC=C(C)c1ccc(C)cc1-c1c(OP(C)(=O)Cc2ccccc2)cc(C(C)(C)CCCCCC)cc1OP(=O)(Cc1ccccc1)OC
InChIInChI=1S/C41H52O5P2/c1-9-10-11-18-25-41(5,6)35-27-38(45-47(8,42)29-33-19-14-12-15-20-33)40(37-26-32(4)23-24-36(37)31(2)3)39(28-35)46-48(43,44-7)30-34-21-16-13-17-22-34/h12-17,19-24,26-28H,2,9-11,18,25,29-30H2,1,3-8H3
InChIKeyUQJOPQHHGSKKDN-UHFFFAOYSA-N
XLogP12.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 512.85
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

3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol
CID 155575872
1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
CID 164848716
1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene
CID 155461252
ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate
CID 155461471
ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate
CID 155575838
1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
CID 155570327
N-benzyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide
CID 155576052
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate
CID 155575600
3-[methoxy(methyl)phosphanyl]oxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenol
CID 155575581
1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene
CID 155461306
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)c1ccc(C)cc1-c1c(OP(C)(=O)Cc2ccccc2)cc(C(C)(C)CCCCCC)cc1OP(=O)(Cc1ccccc1)OC.
What is the InChIKey of 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?
The InChIKey is UQJOPQHHGSKKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52O5P2/c1-9-10-11-18-25-41(5,6)35-27-38(45-47(8,42)29-33-19-14-12-15-20-33)40(37-26-32(4)23-24-36(37)31(2)3)39(28-35)46-48(43,44-7)30-34-21-16-13-17-22-34/h12-17,19-24,26-28H,2,9-11,18,25,29-30H2,1,3-8H3.
What are the key properties of 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?
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 has a molecular weight of 686.81 g/mol, XLogP of 12.85, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167674736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).