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

C21H20NO5P — CID 21410591

IUPAC(4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
SMILESNc1ccc(OP(=O)(O)Oc2ccc(CCC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H20NO5P/c22-18-9-13-20(14-10-18)27-28(24,25)26-19-11-6-16(7-12-19)8-15-21(23)17-4-2-1-3-5-17/h1-7,9-14H,8,15,22H2,(H,24,25)
InChIKeyPYRORSXZZHQBAH-UHFFFAOYSA-N
MW397.37 g/mol
LogP4.64
Rot. Bonds8

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

(4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate (PubChem CID 21410591) has the molecular formula C21H20NO5P and a molecular weight of 397.37 g/mol. Its IUPAC name is (4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Name(4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
PubChem CID21410591
Molecular FormulaC21H20NO5P
Molecular Weight397.37 g/mol
Exact Mass397.11
IUPAC Name(4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
SMILESNc1ccc(OP(=O)(O)Oc2ccc(CCC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H20NO5P/c22-18-9-13-20(14-10-18)27-28(24,25)26-19-11-6-16(7-12-19)8-15-21(23)17-4-2-1-3-5-17/h1-7,9-14H,8,15,22H2,(H,24,25)
InChIKeyPYRORSXZZHQBAH-UHFFFAOYSA-N
XLogP4.64
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410631
4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid
CID 21499373
sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate
CID 23708462
4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid
CID 21410363
[4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate
CID 21410384
[4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate
CID 21402062
2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid
CID 70571402
1-[4-(aminomethyl)phenyl]-3-phenylpropan-1-one
CID 116548233
1-(4-aminophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 159232432
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-[4-[(4-phenacyloxyphenyl)methoxy]phenyl]propanamide
CID 66685338

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate?
The IUPAC name of (4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate (CID 21410591) is (4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate.
What is the SMILES notation for (4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate?
The canonical SMILES for (4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate is Nc1ccc(OP(=O)(O)Oc2ccc(CCC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of (4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate?
The InChIKey is PYRORSXZZHQBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NO5P/c22-18-9-13-20(14-10-18)27-28(24,25)26-19-11-6-16(7-12-19)8-15-21(23)17-4-2-1-3-5-17/h1-7,9-14H,8,15,22H2,(H,24,25).
What are the key properties of (4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate?
(4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate has a molecular weight of 397.37 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 21410591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).