[benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate

C28H33O6P — CID 155575547

IUPAC[benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(OP(=O)(Cc2ccccc2)OCOC(C)=O)c1
InChIInChI=1S/C28H33O6P/c1-4-5-7-14-24-17-26(30)28(25-15-10-11-21(2)16-25)27(18-24)34-35(31,33-20-32-22(3)29)19-23-12-8-6-9-13-23/h6,8-13,15-18,30H,4-5,7,14,19-20H2,1-3H3
InChIKeyOAMXOGNXEVQFBK-UHFFFAOYSA-N
MW496.54 g/mol
LogP7.41
Rot. Bonds12

About [benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate

[benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate (PubChem CID 155575547) has the molecular formula C28H33O6P and a molecular weight of 496.54 g/mol. Its IUPAC name is [benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate.

Molecular Properties

Compound Name[benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate
PubChem CID155575547
Molecular FormulaC28H33O6P
Molecular Weight496.54 g/mol
Exact Mass496.20
IUPAC Name[benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(OP(=O)(Cc2ccccc2)OCOC(C)=O)c1
InChIInChI=1S/C28H33O6P/c1-4-5-7-14-24-17-26(30)28(25-15-10-11-21(2)16-25)27(18-24)34-35(31,33-20-32-22(3)29)19-23-12-8-6-9-13-23/h6,8-13,15-18,30H,4-5,7,14,19-20H2,1-3H3
InChIKeyOAMXOGNXEVQFBK-UHFFFAOYSA-N
XLogP7.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575697
3-(2-methoxypropan-2-yloxy)-2-(3-methylphenyl)-5-pentylphenol
CID 155461207
methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate
CID 155575696
2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate
CID 155575881
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575815
2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene
CID 174245324
ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate
CID 155575838
3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate
CID 155575600
methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane
CID 155575868
1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene
CID 155461334
[methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate
CID 155575857
[3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate
CID 155461348

Frequently Asked Questions

What is the IUPAC name of [benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate?
The IUPAC name of [benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate (CID 155575547) is [benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate.
What is the SMILES notation for [benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate?
The canonical SMILES for [benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate is CCCCCc1cc(O)c(-c2cccc(C)c2)c(OP(=O)(Cc2ccccc2)OCOC(C)=O)c1.
What is the InChIKey of [benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate?
The InChIKey is OAMXOGNXEVQFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33O6P/c1-4-5-7-14-24-17-26(30)28(25-15-10-11-21(2)16-25)27(18-24)34-35(31,33-20-32-22(3)29)19-23-12-8-6-9-13-23/h6,8-13,15-18,30H,4-5,7,14,19-20H2,1-3H3.
What are the key properties of [benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate?
[benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate has a molecular weight of 496.54 g/mol, XLogP of 7.41, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate is sourced from PubChem (CID 155575547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).