[1-[hydroxy(methoxymethyl)phosphoryl]-4-(4-phenylphenyl)butyl]phosphonic acid

C18H24O6P2 — CID 10475964

IUPAC[1-[hydroxy(methoxymethyl)phosphoryl]-4-(4-phenylphenyl)butyl]phosphonic acid
SMILESCOCP(=O)(O)C(CCCc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C18H24O6P2/c1-24-14-25(19,20)18(26(21,22)23)9-5-6-15-10-12-17(13-11-15)16-7-3-2-4-8-16/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3,(H,19,20)(H2,21,22,23)
InChIKeyNZPUAFQASWYNAS-UHFFFAOYSA-N
MW398.33 g/mol
LogP4.05
Rot. Bonds9

About [1-[hydroxy(methoxymethyl)phosphoryl]-4-(4-phenylphenyl)butyl]phosphonic acid

[1-[hydroxy(methoxymethyl)phosphoryl]-4-(4-phenylphenyl)butyl]phosphonic acid (PubChem CID 10475964) has the molecular formula C18H24O6P2 and a molecular weight of 398.33 g/mol. Its IUPAC name is [1-[hydroxy(methoxymethyl)phosphoryl]-4-(4-phenylphenyl)butyl]phosphonic acid.

Molecular Properties

Compound Name[1-[hydroxy(methoxymethyl)phosphoryl]-4-(4-phenylphenyl)butyl]phosphonic acid
PubChem CID10475964
Molecular FormulaC18H24O6P2
Molecular Weight398.33 g/mol
Exact Mass398.10
IUPAC Name[1-[hydroxy(methoxymethyl)phosphoryl]-4-(4-phenylphenyl)butyl]phosphonic acid
SMILESCOCP(=O)(O)C(CCCc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C18H24O6P2/c1-24-14-25(19,20)18(26(21,22)23)9-5-6-15-10-12-17(13-11-15)16-7-3-2-4-8-16/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3,(H,19,20)(H2,21,22,23)
InChIKeyNZPUAFQASWYNAS-UHFFFAOYSA-N
XLogP4.05
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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(methoxymethyl)phosphoryl]-4-(4-phenylphenyl)butyl]phosphonic acid?
The IUPAC name of [1-[hydroxy(methoxymethyl)phosphoryl]-4-(4-phenylphenyl)butyl]phosphonic acid (CID 10475964) is [1-[hydroxy(methoxymethyl)phosphoryl]-4-(4-phenylphenyl)butyl]phosphonic acid.
What is the SMILES notation for [1-[hydroxy(methoxymethyl)phosphoryl]-4-(4-phenylphenyl)butyl]phosphonic acid?
The canonical SMILES for [1-[hydroxy(methoxymethyl)phosphoryl]-4-(4-phenylphenyl)butyl]phosphonic acid is COCP(=O)(O)C(CCCc1ccc(-c2ccccc2)cc1)P(=O)(O)O.
What is the InChIKey of [1-[hydroxy(methoxymethyl)phosphoryl]-4-(4-phenylphenyl)butyl]phosphonic acid?
The InChIKey is NZPUAFQASWYNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6P2/c1-24-14-25(19,20)18(26(21,22)23)9-5-6-15-10-12-17(13-11-15)16-7-3-2-4-8-16/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3,(H,19,20)(H2,21,22,23).
What are the key properties of [1-[hydroxy(methoxymethyl)phosphoryl]-4-(4-phenylphenyl)butyl]phosphonic acid?
[1-[hydroxy(methoxymethyl)phosphoryl]-4-(4-phenylphenyl)butyl]phosphonic acid has a molecular weight of 398.33 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[hydroxy(methoxymethyl)phosphoryl]-4-(4-phenylphenyl)butyl]phosphonic acid is sourced from PubChem (CID 10475964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).