4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid

C32H27O10P — CID 21499373

IUPAC4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)c2cccc(OP(=O)(O)Oc3cccc(C(=O)CCc4ccc(C(=O)O)cc4)c3)c2)cc1
InChIInChI=1S/C32H27O10P/c33-29(17-11-21-7-13-23(14-8-21)31(35)36)25-3-1-5-27(19-25)41-43(39,40)42-28-6-2-4-26(20-28)30(34)18-12-22-9-15-24(16-10-22)32(37)38/h1-10,13-16,19-20H,11-12,17-18H2,(H,35,36)(H,37,38)(H,39,40)
InChIKeyUUHORWYBCXAICK-UHFFFAOYSA-N
MW602.53 g/mol
LogP6.27
Rot. Bonds14

About 4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid

4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid (PubChem CID 21499373) has the molecular formula C32H27O10P and a molecular weight of 602.53 g/mol. Its IUPAC name is 4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid
PubChem CID21499373
Molecular FormulaC32H27O10P
Molecular Weight602.53 g/mol
Exact Mass602.13
IUPAC Name4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)c2cccc(OP(=O)(O)Oc3cccc(C(=O)CCc4ccc(C(=O)O)cc4)c3)c2)cc1
InChIInChI=1S/C32H27O10P/c33-29(17-11-21-7-13-23(14-8-21)31(35)36)25-3-1-5-27(19-25)41-43(39,40)42-28-6-2-4-26(20-28)30(34)18-12-22-9-15-24(16-10-22)32(37)38/h1-10,13-16,19-20H,11-12,17-18H2,(H,35,36)(H,37,38)(H,39,40)
InChIKeyUUHORWYBCXAICK-UHFFFAOYSA-N
XLogP6.27
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.53
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[3-[(3-chlorophenoxy)-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid
CID 21410363
(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410631
(4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410591
bis[4-[3-(3-hydroxyphenyl)-3-oxopropyl]-2-methoxyphenyl] hydrogen phosphate
CID 54170507
sodium [4-[3-(3-acetamidophenyl)-3-oxopropyl]phenyl] phenyl phosphate
CID 23708370
1-(3-cyclopropyloxyphenyl)-3-pyridin-4-ylpropan-1-one
CID 105134432
1-[3-[(3-fluorophenyl)methoxy]phenyl]-3-phenylpropan-1-one
CID 146006671
[4-[3-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propanoyl]-3,5-di(propanoyloxy)phenyl] propanoate
CID 21410384
1-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-3-phenylpropan-1-one
CID 158871162
4-[3-(3-fluorophenyl)propanoyl]benzoic acid
CID 82123939
3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]benzoic acid
CID 45396627
1-(3-cyclopropyloxyphenyl)-4-phenylbutan-1-one
CID 105134475

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid (CID 21499373) is 4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid is O=C(O)c1ccc(CCC(=O)c2cccc(OP(=O)(O)Oc3cccc(C(=O)CCc4ccc(C(=O)O)cc4)c3)c2)cc1.
What is the InChIKey of 4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid?
The InChIKey is UUHORWYBCXAICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27O10P/c33-29(17-11-21-7-13-23(14-8-21)31(35)36)25-3-1-5-27(19-25)41-43(39,40)42-28-6-2-4-26(20-28)30(34)18-12-22-9-15-24(16-10-22)32(37)38/h1-10,13-16,19-20H,11-12,17-18H2,(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid?
4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid has a molecular weight of 602.53 g/mol, XLogP of 6.27, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[[3-[3-(4-carboxyphenyl)propanoyl]phenoxy]-hydroxyphosphoryl]oxyphenyl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 21499373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).