ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate

C24H33O6P — CID 155575697

IUPACethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(OP(=O)(CCC(=O)OCC)OC)c1
InChIInChI=1S/C24H33O6P/c1-5-7-8-11-19-16-21(25)24(20-12-9-10-18(3)15-20)22(17-19)30-31(27,28-4)14-13-23(26)29-6-2/h9-10,12,15-17,25H,5-8,11,13-14H2,1-4H3
InChIKeyWCQJKWYAGCJFMC-UHFFFAOYSA-N
MW448.50 g/mol
LogP6.27
Rot. Bonds12

About ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate

ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate (PubChem CID 155575697) has the molecular formula C24H33O6P and a molecular weight of 448.50 g/mol. Its IUPAC name is ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
PubChem CID155575697
Molecular FormulaC24H33O6P
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Nameethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(OP(=O)(CCC(=O)OCC)OC)c1
InChIInChI=1S/C24H33O6P/c1-5-7-8-11-19-16-21(25)24(20-12-9-10-18(3)15-20)22(17-19)30-31(27,28-4)14-13-23(26)29-6-2/h9-10,12,15-17,25H,5-8,11,13-14H2,1-4H3
InChIKeyWCQJKWYAGCJFMC-UHFFFAOYSA-N
XLogP6.27
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate?
The IUPAC name of ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate (CID 155575697) is ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate.
What is the SMILES notation for ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate?
The canonical SMILES for ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate is CCCCCc1cc(O)c(-c2cccc(C)c2)c(OP(=O)(CCC(=O)OCC)OC)c1.
What is the InChIKey of ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate?
The InChIKey is WCQJKWYAGCJFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33O6P/c1-5-7-8-11-19-16-21(25)24(20-12-9-10-18(3)15-20)22(17-19)30-31(27,28-4)14-13-23(26)29-6-2/h9-10,12,15-17,25H,5-8,11,13-14H2,1-4H3.
What are the key properties of ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate?
ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate has a molecular weight of 448.50 g/mol, XLogP of 6.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate is sourced from PubChem (CID 155575697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).