4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid

C22H18ClO7P — CID 21410363

IUPAC4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)c2cccc(OP(=O)(O)Oc3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C22H18ClO7P/c23-18-4-2-6-20(14-18)30-31(27,28)29-19-5-1-3-17(13-19)21(24)12-9-15-7-10-16(11-8-15)22(25)26/h1-8,10-11,13-14H,9,12H2,(H,25,26)(H,27,28)
InChIKeyYIZRZBYVOFHXJF-UHFFFAOYSA-N
MW460.81 g/mol
LogP5.41
Rot. Bonds9

About 4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid

4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid (PubChem CID 21410363) has the molecular formula C22H18ClO7P and a molecular weight of 460.81 g/mol. Its IUPAC name is 4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid
PubChem CID21410363
Molecular FormulaC22H18ClO7P
Molecular Weight460.81 g/mol
Exact Mass460.05
IUPAC Name4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)c2cccc(OP(=O)(O)Oc3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C22H18ClO7P/c23-18-4-2-6-20(14-18)30-31(27,28)29-19-5-1-3-17(13-19)21(24)12-9-15-7-10-16(11-8-15)22(25)26/h1-8,10-11,13-14H,9,12H2,(H,25,26)(H,27,28)
InChIKeyYIZRZBYVOFHXJF-UHFFFAOYSA-N
XLogP5.41
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.81
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid
CID 21499373
(4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410591
(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410631
1-(3-chlorophenyl)-3-(4-fluorophenyl)propan-1-one
CID 24726182
3-(3-chlorophenyl)-1-(3-fluorophenyl)propan-1-one
CID 24726035
3-(3-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 24726034
1-(3-chlorophenyl)-3-(3-methylphenyl)propan-1-one
CID 24725678
3-(3-chloro-5-fluorophenyl)-1-(3-methoxyphenyl)propan-1-one
CID 24726545
1-(3-chlorophenyl)-2-[4-(2-methoxyethyl)phenoxy]ethanone
CID 43413945
bis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate
CID 54170507
1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)propan-1-one
CID 24726104

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid (CID 21410363) is 4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid is O=C(O)c1ccc(CCC(=O)c2cccc(OP(=O)(O)Oc3cccc(Cl)c3)c2)cc1.
What is the InChIKey of 4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid?
The InChIKey is YIZRZBYVOFHXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClO7P/c23-18-4-2-6-20(14-18)30-31(27,28)29-19-5-1-3-17(13-19)21(24)12-9-15-7-10-16(11-8-15)22(25)26/h1-8,10-11,13-14H,9,12H2,(H,25,26)(H,27,28).
What are the key properties of 4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid?
4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid has a molecular weight of 460.81 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 21410363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).