[3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate

C43H46O10P2 — CID 155575836

IUPAC[3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate
SMILESCCCCCc1cc(OCOP(=O)(Oc2ccccc2)Oc2ccccc2)c(C2C=C(C)CCC2)c(OOP(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C43H46O10P2/c1-3-4-9-20-35-31-41(46-33-47-54(44,49-37-22-10-5-11-23-37)50-38-24-12-6-13-25-38)43(36-21-18-19-34(2)30-36)42(32-35)48-53-55(45,51-39-26-14-7-15-27-39)52-40-28-16-8-17-29-40/h5-8,10-17,22-32,36H,3-4,9,18-21,33H2,1-2H3
InChIKeyDPQTXBFAOBNHHS-UHFFFAOYSA-N
MW784.78 g/mol
LogP12.83
Rot. Bonds20

About [3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate

[3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate (PubChem CID 155575836) has the molecular formula C43H46O10P2 and a molecular weight of 784.78 g/mol. Its IUPAC name is [3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate.

Molecular Properties

Compound Name[3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate
PubChem CID155575836
Molecular FormulaC43H46O10P2
Molecular Weight784.78 g/mol
Exact Mass784.26
IUPAC Name[3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate
SMILESCCCCCc1cc(OCOP(=O)(Oc2ccccc2)Oc2ccccc2)c(C2C=C(C)CCC2)c(OOP(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C43H46O10P2/c1-3-4-9-20-35-31-41(46-33-47-54(44,49-37-22-10-5-11-23-37)50-38-24-12-6-13-25-38)43(36-21-18-19-34(2)30-36)42(32-35)48-53-55(45,51-39-26-14-7-15-27-39)52-40-28-16-8-17-29-40/h5-8,10-17,22-32,36H,3-4,9,18-21,33H2,1-2H3
InChIKeyDPQTXBFAOBNHHS-UHFFFAOYSA-N
XLogP12.83
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.78
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate
CID 167594205
[3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate
CID 155575520
methyl [3-[[methyl(phenoxy)phosphoryl]oxymethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl phenyl phosphate
CID 167671759
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575815
3-(cyclohexyloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155461422
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
CID 155575168
ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575858
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256
azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate
CID 167538191
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419

Frequently Asked Questions

What is the IUPAC name of [3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate?
The IUPAC name of [3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate (CID 155575836) is [3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate.
What is the SMILES notation for [3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate?
The canonical SMILES for [3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate is CCCCCc1cc(OCOP(=O)(Oc2ccccc2)Oc2ccccc2)c(C2C=C(C)CCC2)c(OOP(=O)(Oc2ccccc2)Oc2ccccc2)c1.
What is the InChIKey of [3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate?
The InChIKey is DPQTXBFAOBNHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46O10P2/c1-3-4-9-20-35-31-41(46-33-47-54(44,49-37-22-10-5-11-23-37)50-38-24-12-6-13-25-38)43(36-21-18-19-34(2)30-36)42(32-35)48-53-55(45,51-39-26-14-7-15-27-39)52-40-28-16-8-17-29-40/h5-8,10-17,22-32,36H,3-4,9,18-21,33H2,1-2H3.
What are the key properties of [3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate?
[3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate has a molecular weight of 784.78 g/mol, XLogP of 12.83, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate is sourced from PubChem (CID 155575836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).