[4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid

C26H23O4P — CID 146652352

IUPAC[4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid
SMILESO=P(O)(O)c1ccc(OCCCCc2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C26H23O4P/c27-31(28,29)23-14-12-22(13-15-23)30-17-2-1-4-18-7-8-21-10-9-19-5-3-6-20-11-16-24(18)26(21)25(19)20/h3,5-16H,1-2,4,17H2,(H2,27,28,29)
InChIKeyZTUQEYWXHQTEBZ-UHFFFAOYSA-N
MW430.44 g/mol
LogP5.79
Rot. Bonds7

About [4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid

[4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid (PubChem CID 146652352) has the molecular formula C26H23O4P and a molecular weight of 430.44 g/mol. Its IUPAC name is [4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid
PubChem CID146652352
Molecular FormulaC26H23O4P
Molecular Weight430.44 g/mol
Exact Mass430.13
IUPAC Name[4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid
SMILESO=P(O)(O)c1ccc(OCCCCc2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C26H23O4P/c27-31(28,29)23-14-12-22(13-15-23)30-17-2-1-4-18-7-8-21-10-9-19-5-3-6-20-11-16-24(18)26(21)25(19)20/h3,5-16H,1-2,4,17H2,(H2,27,28,29)
InChIKeyZTUQEYWXHQTEBZ-UHFFFAOYSA-N
XLogP5.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
(2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate
CID 4673166
4-pyren-1-ylbutanoic acid
CID 158173508
1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene
CID 3082705
4-pyren-1-ylbutyl prop-2-enoate
CID 71405631
12-pyren-1-yldodecyl methanesulfonate
CID 54472253
sodium 6-pyren-1-ylhexyl sulfate
CID 102349931
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
4-pyren-1-ylbutyl 2-thiophen-3-ylacetate
CID 132512690
pyren-1-ylmethyl dihydrogen phosphate
CID 87084266

Frequently Asked Questions

What is the IUPAC name of [4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid?
The IUPAC name of [4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid (CID 146652352) is [4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid.
What is the SMILES notation for [4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid?
The canonical SMILES for [4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid is O=P(O)(O)c1ccc(OCCCCc2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of [4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid?
The InChIKey is ZTUQEYWXHQTEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23O4P/c27-31(28,29)23-14-12-22(13-15-23)30-17-2-1-4-18-7-8-21-10-9-19-5-3-6-20-11-16-24(18)26(21)25(19)20/h3,5-16H,1-2,4,17H2,(H2,27,28,29).
What are the key properties of [4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid?
[4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid has a molecular weight of 430.44 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid is sourced from PubChem (CID 146652352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).