[3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid

C15H18O8P2 — CID 135358391

IUPAC[3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid
SMILESCC(COc1cccc(P(=O)(O)O)c1)Oc1cccc(P(=O)(O)O)c1
InChIInChI=1S/C15H18O8P2/c1-11(23-13-5-3-7-15(9-13)25(19,20)21)10-22-12-4-2-6-14(8-12)24(16,17)18/h2-9,11H,10H2,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyPXMWEJOEAGUONB-UHFFFAOYSA-N
MW388.25 g/mol
LogP1.14
Rot. Bonds7

About [3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid

[3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid (PubChem CID 135358391) has the molecular formula C15H18O8P2 and a molecular weight of 388.25 g/mol. Its IUPAC name is [3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid.

Molecular Properties

Compound Name[3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid
PubChem CID135358391
Molecular FormulaC15H18O8P2
Molecular Weight388.25 g/mol
Exact Mass388.05
IUPAC Name[3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid
SMILESCC(COc1cccc(P(=O)(O)O)c1)Oc1cccc(P(=O)(O)O)c1
InChIInChI=1S/C15H18O8P2/c1-11(23-13-5-3-7-15(9-13)25(19,20)21)10-22-12-4-2-6-14(8-12)24(16,17)18/h2-9,11H,10H2,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyPXMWEJOEAGUONB-UHFFFAOYSA-N
XLogP1.14
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate
CID 21023123
bis(2-phenoxypropyl) hydrogen phosphate
CID 21023163
2-phenoxypropyl dihydrogen phosphate
CID 21023142
methyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate
CID 117242529
2-[2-(4-methoxyphenoxy)propoxy]naphthalene
CID 86155874
3-(2-methylpropoxy)benzoyl chloride
CID 4772728
2-[3-(cyclopentylmethoxy)phenoxy]propyl carbamate
CID 143785987
[(2R)-2-(4-phenoxyphenoxy)propyl] acetate
CID 10589281
N-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374
1,3-bis[3-(2-methylpropoxy)phenyl]urea
CID 17170442
1-chloro-3-(1-methoxypropan-2-yloxy)benzene
CID 64765471
1-diphenylphosphoryl-3-ethoxybenzene
CID 148706452

Frequently Asked Questions

What is the IUPAC name of [3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid?
The IUPAC name of [3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid (CID 135358391) is [3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid.
What is the SMILES notation for [3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid?
The canonical SMILES for [3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid is CC(COc1cccc(P(=O)(O)O)c1)Oc1cccc(P(=O)(O)O)c1.
What is the InChIKey of [3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid?
The InChIKey is PXMWEJOEAGUONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O8P2/c1-11(23-13-5-3-7-15(9-13)25(19,20)21)10-22-12-4-2-6-14(8-12)24(16,17)18/h2-9,11H,10H2,1H3,(H2,16,17,18)(H2,19,20,21).
What are the key properties of [3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid?
[3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid has a molecular weight of 388.25 g/mol, XLogP of 1.14, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid is sourced from PubChem (CID 135358391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).