dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate

C43H42O8P2 — CID 54489706

IUPACdibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate
SMILESCc1cc(OP(=O)(OCc2ccccc2)OCc2ccccc2)ccc1Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)cc1C
InChIInChI=1S/C43H42O8P2/c1-34-27-42(50-52(44,46-30-36-15-7-3-8-16-36)47-31-37-17-9-4-10-18-37)25-23-40(34)29-41-24-26-43(28-35(41)2)51-53(45,48-32-38-19-11-5-12-20-38)49-33-39-21-13-6-14-22-39/h3-28H,29-33H2,1-2H3
InChIKeyXUVQSRVWXZSUPG-UHFFFAOYSA-N
MW748.75 g/mol
LogP11.74
Rot. Bonds18

About dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate

dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate (PubChem CID 54489706) has the molecular formula C43H42O8P2 and a molecular weight of 748.75 g/mol. Its IUPAC name is dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate.

Molecular Properties

Compound Namedibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate
PubChem CID54489706
Molecular FormulaC43H42O8P2
Molecular Weight748.75 g/mol
Exact Mass748.24
IUPAC Namedibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate
SMILESCc1cc(OP(=O)(OCc2ccccc2)OCc2ccccc2)ccc1Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)cc1C
InChIInChI=1S/C43H42O8P2/c1-34-27-42(50-52(44,46-30-36-15-7-3-8-16-36)47-31-37-17-9-4-10-18-37)25-23-40(34)29-41-24-26-43(28-35(41)2)51-53(45,48-32-38-19-11-5-12-20-38)49-33-39-21-13-6-14-22-39/h3-28H,29-33H2,1-2H3
InChIKeyXUVQSRVWXZSUPG-UHFFFAOYSA-N
XLogP11.74
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.75
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate
CID 163952948
dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate
CID 86682691
N-methyl-1-(2-methyl-4-phenylmethoxyphenyl)methanamine
CID 82553597
benzyl phenyl phosphono phosphate
CID 150753839
dibenzyl [3-(1-phenylcyclohexyl)phenyl] phosphate
CID 16734779
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
dibenzyl chloromethyl phosphate;ethane
CID 144742868
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
benzyl ethyl methyl phosphate
CID 152677778
2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetic acid
CID 158628766
(4-chloro-3-methylphenyl) diethyl phosphate
CID 118592997
[4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730689

Frequently Asked Questions

What is the IUPAC name of dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate?
The IUPAC name of dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate (CID 54489706) is dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate.
What is the SMILES notation for dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate?
The canonical SMILES for dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate is Cc1cc(OP(=O)(OCc2ccccc2)OCc2ccccc2)ccc1Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)cc1C.
What is the InChIKey of dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate?
The InChIKey is XUVQSRVWXZSUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42O8P2/c1-34-27-42(50-52(44,46-30-36-15-7-3-8-16-36)47-31-37-17-9-4-10-18-37)25-23-40(34)29-41-24-26-43(28-35(41)2)51-53(45,48-32-38-19-11-5-12-20-38)49-33-39-21-13-6-14-22-39/h3-28H,29-33H2,1-2H3.
What are the key properties of dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate?
dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate has a molecular weight of 748.75 g/mol, XLogP of 11.74, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate is sourced from PubChem (CID 54489706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).