[4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate

C22H21O5P — CID 176799738

IUPAC[4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate
SMILESCC(C)C(=O)c1ccc(-c2ccc(-c3ccc(OP(=O)(O)O)cc3)cc2)cc1
InChIInChI=1S/C22H21O5P/c1-15(2)22(23)20-9-7-18(8-10-20)16-3-5-17(6-4-16)19-11-13-21(14-12-19)27-28(24,25)26/h3-15H,1-2H3,(H2,24,25,26)
InChIKeyCUCOEUDNSGKVKO-UHFFFAOYSA-N
MW396.38 g/mol
LogP5.33
Rot. Bonds6

About [4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate

[4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate (PubChem CID 176799738) has the molecular formula C22H21O5P and a molecular weight of 396.38 g/mol. Its IUPAC name is [4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate
PubChem CID176799738
Molecular FormulaC22H21O5P
Molecular Weight396.38 g/mol
Exact Mass396.11
IUPAC Name[4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate
SMILESCC(C)C(=O)c1ccc(-c2ccc(-c3ccc(OP(=O)(O)O)cc3)cc2)cc1
InChIInChI=1S/C22H21O5P/c1-15(2)22(23)20-9-7-18(8-10-20)16-3-5-17(6-4-16)19-11-13-21(14-12-19)27-28(24,25)26/h3-15H,1-2H3,(H2,24,25,26)
InChIKeyCUCOEUDNSGKVKO-UHFFFAOYSA-N
XLogP5.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.38
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) dihydrogen phosphate;hydrate
CID 174536895
[4-(1-hydroxyethyl)phenyl] dihydrogen phosphate
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[4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate
CID 3034369
[4-[1,2-diphenyl-2-(4-phosphonooxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 155895268
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
CID 172652800
CID 172652800
2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one
CID 82164962
[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate
CID 58672481
(4-methylphenyl) dihydrogen phosphate;1,2-xylene
CID 175436066
[4-(2-methylphenyl)phenyl] dihydrogen phosphate
CID 141033820
2-aminoacetamide;(4-methylphenyl) dihydrogen phosphate
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2-methyl-1-(4-sulfanylphenyl)propan-1-one
CID 13166665

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate (CID 176799738) is [4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate is CC(C)C(=O)c1ccc(-c2ccc(-c3ccc(OP(=O)(O)O)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate?
The InChIKey is CUCOEUDNSGKVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O5P/c1-15(2)22(23)20-9-7-18(8-10-20)16-3-5-17(6-4-16)19-11-13-21(14-12-19)27-28(24,25)26/h3-15H,1-2H3,(H2,24,25,26).
What are the key properties of [4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate?
[4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate has a molecular weight of 396.38 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 176799738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).