dibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate

C34H35O7P — CID 54289516

IUPACdibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate
SMILESCCCCOP(=O)(Cc1ccc(C(=O)OCc2ccccc2)cc1C(=O)OCc1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C34H35O7P/c1-2-3-21-41-42(38,34(37)28-17-11-6-12-18-28)25-30-20-19-29(32(35)39-23-26-13-7-4-8-14-26)22-31(30)33(36)40-24-27-15-9-5-10-16-27/h4-20,22,34,37H,2-3,21,23-25H2,1H3
InChIKeyRWNAXSYGGAGAIW-UHFFFAOYSA-N
MW586.62 g/mol
LogP7.69
Rot. Bonds14

About dibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate

dibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate (PubChem CID 54289516) has the molecular formula C34H35O7P and a molecular weight of 586.62 g/mol. Its IUPAC name is dibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate
PubChem CID54289516
Molecular FormulaC34H35O7P
Molecular Weight586.62 g/mol
Exact Mass586.21
IUPAC Namedibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate
SMILESCCCCOP(=O)(Cc1ccc(C(=O)OCc2ccccc2)cc1C(=O)OCc1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C34H35O7P/c1-2-3-21-41-42(38,34(37)28-17-11-6-12-18-28)25-30-20-19-29(32(35)39-23-26-13-7-4-8-14-26)22-31(30)33(36)40-24-27-15-9-5-10-16-27/h4-20,22,34,37H,2-3,21,23-25H2,1H3
InChIKeyRWNAXSYGGAGAIW-UHFFFAOYSA-N
XLogP7.69
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 dibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate?
The IUPAC name of dibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate (CID 54289516) is dibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate is CCCCOP(=O)(Cc1ccc(C(=O)OCc2ccccc2)cc1C(=O)OCc1ccccc1)C(O)c1ccccc1.
What is the InChIKey of dibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate?
The InChIKey is RWNAXSYGGAGAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35O7P/c1-2-3-21-41-42(38,34(37)28-17-11-6-12-18-28)25-30-20-19-29(32(35)39-23-26-13-7-4-8-14-26)22-31(30)33(36)40-24-27-15-9-5-10-16-27/h4-20,22,34,37H,2-3,21,23-25H2,1H3.
What are the key properties of dibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate?
dibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate has a molecular weight of 586.62 g/mol, XLogP of 7.69, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-[[butoxy-[hydroxy(phenyl)methyl]phosphoryl]methyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 54289516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).