[1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid

C15H18O8P2 — CID 5277489

IUPAC[1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid
SMILESCOc1ccc(-c2cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c2)cc1
InChIInChI=1S/C15H18O8P2/c1-23-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15(16,24(17,18)19)25(20,21)22/h2-9,16H,10H2,1H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyMPRQOCWWLFSZNF-UHFFFAOYSA-N
MW388.25 g/mol
LogP1.91
Rot. Bonds6

About [1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid

[1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid (PubChem CID 5277489) has the molecular formula C15H18O8P2 and a molecular weight of 388.25 g/mol. Its IUPAC name is [1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid
PubChem CID5277489
Molecular FormulaC15H18O8P2
Molecular Weight388.25 g/mol
Exact Mass388.05
IUPAC Name[1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid
SMILESCOc1ccc(-c2cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c2)cc1
InChIInChI=1S/C15H18O8P2/c1-23-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15(16,24(17,18)19)25(20,21)22/h2-9,16H,10H2,1H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyMPRQOCWWLFSZNF-UHFFFAOYSA-N
XLogP1.91
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 51.91
H-Bond Donors ≤ 55
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 [1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid (CID 5277489) is [1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid is COc1ccc(-c2cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c2)cc1.
What is the InChIKey of [1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid?
The InChIKey is MPRQOCWWLFSZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O8P2/c1-23-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15(16,24(17,18)19)25(20,21)22/h2-9,16H,10H2,1H3,(H2,17,18,19)(H2,20,21,22).
What are the key properties of [1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid?
[1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid has a molecular weight of 388.25 g/mol, XLogP of 1.91, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 5277489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).