(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate

C22H21O5P — CID 21410631

IUPAC(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
SMILESCc1ccc(OP(=O)(O)Oc2ccc(CCC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C22H21O5P/c1-17-7-12-20(13-8-17)26-28(24,25)27-21-14-9-18(10-15-21)11-16-22(23)19-5-3-2-4-6-19/h2-10,12-15H,11,16H2,1H3,(H,24,25)
InChIKeyJMKLCQSQQFRWPG-UHFFFAOYSA-N
MW396.38 g/mol
LogP5.37
Rot. Bonds8

About (4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate

(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate (PubChem CID 21410631) has the molecular formula C22H21O5P and a molecular weight of 396.38 g/mol. Its IUPAC name is (4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Name(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
PubChem CID21410631
Molecular FormulaC22H21O5P
Molecular Weight396.38 g/mol
Exact Mass396.11
IUPAC Name(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
SMILESCc1ccc(OP(=O)(O)Oc2ccc(CCC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C22H21O5P/c1-17-7-12-20(13-8-17)26-28(24,25)27-21-14-9-18(10-15-21)11-16-22(23)19-5-3-2-4-6-19/h2-10,12-15H,11,16H2,1H3,(H,24,25)
InChIKeyJMKLCQSQQFRWPG-UHFFFAOYSA-N
XLogP5.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.38
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410591
sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate
CID 23708462
4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid
CID 21499373
4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid
CID 71331221
[4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate
CID 21410384
4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid
CID 21410363
3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid
CID 175308769
methyl [4-(3-oxobutyl)phenyl] hydrogen phosphate
CID 90377055
[4-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]phenyl] phenyl hydrogen phosphate
CID 21410784
3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661
[hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate
CID 87480708
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate?
The IUPAC name of (4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate (CID 21410631) is (4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate.
What is the SMILES notation for (4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate?
The canonical SMILES for (4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate is Cc1ccc(OP(=O)(O)Oc2ccc(CCC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of (4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate?
The InChIKey is JMKLCQSQQFRWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O5P/c1-17-7-12-20(13-8-17)26-28(24,25)27-21-14-9-18(10-15-21)11-16-22(23)19-5-3-2-4-6-19/h2-10,12-15H,11,16H2,1H3,(H,24,25).
What are the key properties of (4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate?
(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate has a molecular weight of 396.38 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 21410631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).