methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane

C26H40O4P2 — CID 155575868

IUPACmethyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane
SMILESCCCCCc1cc(OP(C)OCCC)c(-c2cccc(C)c2)c(OP(C)OCCC)c1
InChIInChI=1S/C26H40O4P2/c1-7-10-11-14-22-19-24(29-31(5)27-16-8-2)26(23-15-12-13-21(4)18-23)25(20-22)30-32(6)28-17-9-3/h12-13,15,18-20H,7-11,14,16-17H2,1-6H3
InChIKeyGGTMKKASGRFCOW-UHFFFAOYSA-N
MW478.55 g/mol
LogP8.89
Rot. Bonds15

About methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane

methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane (PubChem CID 155575868) has the molecular formula C26H40O4P2 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane.

Molecular Properties

Compound Namemethyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane
PubChem CID155575868
Molecular FormulaC26H40O4P2
Molecular Weight478.55 g/mol
Exact Mass478.24
IUPAC Namemethyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane
SMILESCCCCCc1cc(OP(C)OCCC)c(-c2cccc(C)c2)c(OP(C)OCCC)c1
InChIInChI=1S/C26H40O4P2/c1-7-10-11-14-22-19-24(29-31(5)27-16-8-2)26(23-15-12-13-21(4)18-23)25(20-22)30-32(6)28-17-9-3/h12-13,15,18-20H,7-11,14,16-17H2,1-6H3
InChIKeyGGTMKKASGRFCOW-UHFFFAOYSA-N
XLogP8.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate
CID 155575645
2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate
CID 155575881
1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene
CID 155461334
3-(2-methoxypropan-2-yloxy)-2-(3-methylphenyl)-5-pentylphenol
CID 155461207
2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene
CID 174245324
methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate
CID 155575696
3-[methoxy(methyl)phosphanyl]oxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenol
CID 155575581
ethane;1-methyl-3-pentylbenzene
CID 143267779
acetaldehyde;1-methyl-3-(3-octylphenyl)benzene
CID 142319117
ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575697
2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene
CID 178159435
[3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate
CID 155461348

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane?
The IUPAC name of methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane (CID 155575868) is methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane.
What is the SMILES notation for methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane?
The canonical SMILES for methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane is CCCCCc1cc(OP(C)OCCC)c(-c2cccc(C)c2)c(OP(C)OCCC)c1.
What is the InChIKey of methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane?
The InChIKey is GGTMKKASGRFCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4P2/c1-7-10-11-14-22-19-24(29-31(5)27-16-8-2)26(23-15-12-13-21(4)18-23)25(20-22)30-32(6)28-17-9-3/h12-13,15,18-20H,7-11,14,16-17H2,1-6H3.
What are the key properties of methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane?
methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane has a molecular weight of 478.55 g/mol, XLogP of 8.89, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane is sourced from PubChem (CID 155575868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).