[4-(4-phenylphenyl)-1-phosphonobutyl]phosphonic acid

C16H20O6P2 — CID 10067729

IUPAC[4-(4-phenylphenyl)-1-phosphonobutyl]phosphonic acid
SMILESO=P(O)(O)C(CCCc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C16H20O6P2/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H2,20,21,22)
InChIKeyUQVFFWAGEQWWMP-UHFFFAOYSA-N
MW370.28 g/mol
LogP3.36
Rot. Bonds7

About [4-(4-phenylphenyl)-1-phosphonobutyl]phosphonic acid

[4-(4-phenylphenyl)-1-phosphonobutyl]phosphonic acid (PubChem CID 10067729) has the molecular formula C16H20O6P2 and a molecular weight of 370.28 g/mol. Its IUPAC name is [4-(4-phenylphenyl)-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[4-(4-phenylphenyl)-1-phosphonobutyl]phosphonic acid
PubChem CID10067729
Molecular FormulaC16H20O6P2
Molecular Weight370.28 g/mol
Exact Mass370.07
IUPAC Name[4-(4-phenylphenyl)-1-phosphonobutyl]phosphonic acid
SMILESO=P(O)(O)C(CCCc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C16H20O6P2/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H2,20,21,22)
InChIKeyUQVFFWAGEQWWMP-UHFFFAOYSA-N
XLogP3.36
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-phenylphenyl)-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [4-(4-phenylphenyl)-1-phosphonobutyl]phosphonic acid (CID 10067729) is [4-(4-phenylphenyl)-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [4-(4-phenylphenyl)-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [4-(4-phenylphenyl)-1-phosphonobutyl]phosphonic acid is O=P(O)(O)C(CCCc1ccc(-c2ccccc2)cc1)P(=O)(O)O.
What is the InChIKey of [4-(4-phenylphenyl)-1-phosphonobutyl]phosphonic acid?
The InChIKey is UQVFFWAGEQWWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6P2/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H2,20,21,22).
What are the key properties of [4-(4-phenylphenyl)-1-phosphonobutyl]phosphonic acid?
[4-(4-phenylphenyl)-1-phosphonobutyl]phosphonic acid has a molecular weight of 370.28 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenylphenyl)-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 10067729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).