[3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid

C31H32O8P2 — CID 143585942

IUPAC[3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid
SMILESO=C(O)OP(=O)(O)C(Cc1ccccc1)(C(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)P(=O)(O)O
InChIInChI=1S/C31H32O8P2/c32-29(33)39-41(37,38)31(40(34,35)36,24-28-19-11-4-12-20-28)30(21-25-13-5-1-6-14-25,22-26-15-7-2-8-16-26)23-27-17-9-3-10-18-27/h1-20H,21-24H2,(H,32,33)(H,37,38)(H2,34,35,36)
InChIKeyBFSXOUOYAACBTH-UHFFFAOYSA-N
MW594.54 g/mol
LogP6.70
Rot. Bonds12

About [3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid

[3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid (PubChem CID 143585942) has the molecular formula C31H32O8P2 and a molecular weight of 594.54 g/mol. Its IUPAC name is [3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid
PubChem CID143585942
Molecular FormulaC31H32O8P2
Molecular Weight594.54 g/mol
Exact Mass594.16
IUPAC Name[3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid
SMILESO=C(O)OP(=O)(O)C(Cc1ccccc1)(C(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)P(=O)(O)O
InChIInChI=1S/C31H32O8P2/c32-29(33)39-41(37,38)31(40(34,35)36,24-28-19-11-4-12-20-28)30(21-25-13-5-1-6-14-25,22-26-15-7-2-8-16-26)23-27-17-9-3-10-18-27/h1-20H,21-24H2,(H,32,33)(H,37,38)(H2,34,35,36)
InChIKeyBFSXOUOYAACBTH-UHFFFAOYSA-N
XLogP6.70
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.54
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid?
The IUPAC name of [3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid (CID 143585942) is [3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid.
What is the SMILES notation for [3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid?
The canonical SMILES for [3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid is O=C(O)OP(=O)(O)C(Cc1ccccc1)(C(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)P(=O)(O)O.
What is the InChIKey of [3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid?
The InChIKey is BFSXOUOYAACBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O8P2/c32-29(33)39-41(37,38)31(40(34,35)36,24-28-19-11-4-12-20-28)30(21-25-13-5-1-6-14-25,22-26-15-7-2-8-16-26)23-27-17-9-3-10-18-27/h1-20H,21-24H2,(H,32,33)(H,37,38)(H2,34,35,36).
What are the key properties of [3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid?
[3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid has a molecular weight of 594.54 g/mol, XLogP of 6.70, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid is sourced from PubChem (CID 143585942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).