dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate

C34H35O6P — CID 11050062

IUPACdibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate
SMILESO=C(CCC(CP(=O)(Cc1ccccc1)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H35O6P/c35-33(38-23-28-13-5-1-6-14-28)22-21-32(34(36)39-24-29-15-7-2-8-16-29)27-41(37,26-31-19-11-4-12-20-31)40-25-30-17-9-3-10-18-30/h1-20,32H,21-27H2
InChIKeyDESKDTAHXDXHAC-UHFFFAOYSA-N
MW570.62 g/mol
LogP7.56
Rot. Bonds15

About dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate

dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate (PubChem CID 11050062) has the molecular formula C34H35O6P and a molecular weight of 570.62 g/mol. Its IUPAC name is dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate.

Molecular Properties

Compound Namedibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate
PubChem CID11050062
Molecular FormulaC34H35O6P
Molecular Weight570.62 g/mol
Exact Mass570.22
IUPAC Namedibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate
SMILESO=C(CCC(CP(=O)(Cc1ccccc1)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H35O6P/c35-33(38-23-28-13-5-1-6-14-28)22-21-32(34(36)39-24-29-15-7-2-8-16-29)27-41(37,26-31-19-11-4-12-20-31)40-25-30-17-9-3-10-18-30/h1-20,32H,21-27H2
InChIKeyDESKDTAHXDXHAC-UHFFFAOYSA-N
XLogP7.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid
CID 15552005
dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate
CID 140995336
2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid
CID 22466181
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid
CID 54353454
benzyl (4S)-4-fluoropentanoate
CID 162416936
dibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate
CID 140995250
benzyl 2-bis(phenylmethoxy)phosphorylacetate
CID 87986424
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
(3-oxo-3-phenylmethoxypropoxy)phosphonamidic acid
CID 154500880
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 6-phosphonooxyhexanoate
CID 156534469

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate?
The IUPAC name of dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate (CID 11050062) is dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate.
What is the SMILES notation for dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate?
The canonical SMILES for dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate is O=C(CCC(CP(=O)(Cc1ccccc1)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate?
The InChIKey is DESKDTAHXDXHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35O6P/c35-33(38-23-28-13-5-1-6-14-28)22-21-32(34(36)39-24-29-15-7-2-8-16-29)27-41(37,26-31-19-11-4-12-20-31)40-25-30-17-9-3-10-18-30/h1-20,32H,21-27H2.
What are the key properties of dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate?
dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate has a molecular weight of 570.62 g/mol, XLogP of 7.56, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate is sourced from PubChem (CID 11050062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).