[4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate

C28H24ClO5P — CID 70605204

IUPAC[4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate
SMILESO=C(c1ccccc1)C(Cc1ccc(Cl)cc1)Cc1ccc(OP(=O)(O)Oc2ccccc2)cc1
InChIInChI=1S/C28H24ClO5P/c29-25-15-11-21(12-16-25)19-24(28(30)23-7-3-1-4-8-23)20-22-13-17-27(18-14-22)34-35(31,32)33-26-9-5-2-6-10-26/h1-18,24H,19-20H2,(H,31,32)
InChIKeyKTSGNLIZCUJNPL-UHFFFAOYSA-N
MW506.92 g/mol
LogP7.18
Rot. Bonds10

About [4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate

[4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate (PubChem CID 70605204) has the molecular formula C28H24ClO5P and a molecular weight of 506.92 g/mol. Its IUPAC name is [4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate.

Molecular Properties

Compound Name[4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate
PubChem CID70605204
Molecular FormulaC28H24ClO5P
Molecular Weight506.92 g/mol
Exact Mass506.10
IUPAC Name[4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate
SMILESO=C(c1ccccc1)C(Cc1ccc(Cl)cc1)Cc1ccc(OP(=O)(O)Oc2ccccc2)cc1
InChIInChI=1S/C28H24ClO5P/c29-25-15-11-21(12-16-25)19-24(28(30)23-7-3-1-4-8-23)20-22-13-17-27(18-14-22)34-35(31,32)33-26-9-5-2-6-10-26/h1-18,24H,19-20H2,(H,31,32)
InChIKeyKTSGNLIZCUJNPL-UHFFFAOYSA-N
XLogP7.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.92
LogP ≤ 57.18
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

sodium;2-[(4-chlorophenyl)methyl]-3-(4-hydroxyphenyl)-1-phenylpropan-1-one;phenyl hydrogen phosphate
CID 70605440
2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione
CID 102401186
(4-chlorophenyl)methyl-phenoxyphosphinic acid
CID 22932200
chloroform;diphenyl hydrogen phosphate
CID 174899919
diphenyl hydrogen phosphate;dihydrate
CID 21115845
diphenyl hydrogen phosphate;silane
CID 175425543
3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2-hydroxyphenyl)propan-1-one
CID 154710089
2,2-bis(4-chlorophenoxy)-1-phenylethanone
CID 54253239
N-[2-(4-chlorophenyl)-1-dimethoxyphosphorylethyl]benzamide
CID 100927094
(4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410591
(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410631
2-benzyl-3-methoxy-1-phenylpropan-1-one
CID 177312202

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate?
The IUPAC name of [4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate (CID 70605204) is [4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate.
What is the SMILES notation for [4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate?
The canonical SMILES for [4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate is O=C(c1ccccc1)C(Cc1ccc(Cl)cc1)Cc1ccc(OP(=O)(O)Oc2ccccc2)cc1.
What is the InChIKey of [4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate?
The InChIKey is KTSGNLIZCUJNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClO5P/c29-25-15-11-21(12-16-25)19-24(28(30)23-7-3-1-4-8-23)20-22-13-17-27(18-14-22)34-35(31,32)33-26-9-5-2-6-10-26/h1-18,24H,19-20H2,(H,31,32).
What are the key properties of [4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate?
[4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate has a molecular weight of 506.92 g/mol, XLogP of 7.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate is sourced from PubChem (CID 70605204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).