dibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate

C35H39O7P — CID 140995250

IUPACdibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate
SMILESCc1ccc(CP(O)(O)(CC(CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C35H39O7P/c1-28-17-19-32(20-18-28)26-43(38,39,42-25-31-15-9-4-10-16-31)27-33(35(37)41-24-30-13-7-3-8-14-30)21-22-34(36)40-23-29-11-5-2-6-12-29/h2-20,33,38-39H,21-27H2,1H3
InChIKeyUBOMCUHDIONLIE-UHFFFAOYSA-N
MW602.66 g/mol
LogP6.88
Rot. Bonds15

About dibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate

dibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate (PubChem CID 140995250) has the molecular formula C35H39O7P and a molecular weight of 602.66 g/mol. Its IUPAC name is dibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate.

Molecular Properties

Compound Namedibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate
PubChem CID140995250
Molecular FormulaC35H39O7P
Molecular Weight602.66 g/mol
Exact Mass602.24
IUPAC Namedibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate
SMILESCc1ccc(CP(O)(O)(CC(CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C35H39O7P/c1-28-17-19-32(20-18-28)26-43(38,39,42-25-31-15-9-4-10-16-31)27-33(35(37)41-24-30-13-7-3-8-14-30)21-22-34(36)40-23-29-11-5-2-6-12-29/h2-20,33,38-39H,21-27H2,1H3
InChIKeyUBOMCUHDIONLIE-UHFFFAOYSA-N
XLogP6.88
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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(phenylmethoxy)phosphoryl]methyl]pentanedioate
CID 11050062
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl (4S)-4-fluoropentanoate
CID 162416936
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
(4-methylphenyl)methyl 2-benzhydryloxyacetate
CID 22159799
benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate?
The IUPAC name of dibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate (CID 140995250) is dibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate.
What is the SMILES notation for dibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate?
The canonical SMILES for dibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate is Cc1ccc(CP(O)(O)(CC(CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate?
The InChIKey is UBOMCUHDIONLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39O7P/c1-28-17-19-32(20-18-28)26-43(38,39,42-25-31-15-9-4-10-16-31)27-33(35(37)41-24-30-13-7-3-8-14-30)21-22-34(36)40-23-29-11-5-2-6-12-29/h2-20,33,38-39H,21-27H2,1H3.
What are the key properties of dibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate?
dibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate has a molecular weight of 602.66 g/mol, XLogP of 6.88, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[dihydroxy-[(4-methylphenyl)methyl]-phenylmethoxy-λ5-phosphanyl]methyl]pentanedioate is sourced from PubChem (CID 140995250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).