7-diphenylphosphoryloxy-3-(piperazine-1-carbonyl)chromen-2-one;2,2,2-trifluoroacetic acid

C28H24F3N2O7P — CID 175379039

IUPAC7-diphenylphosphoryloxy-3-(piperazine-1-carbonyl)chromen-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc2ccc(OP(=O)(c3ccccc3)c3ccccc3)cc2oc1=O)N1CCNCC1
InChIInChI=1S/C26H23N2O5P.C2HF3O2/c29-25(28-15-13-27-14-16-28)23-17-19-11-12-20(18-24(19)32-26(23)30)33-34(31,21-7-3-1-4-8-21)22-9-5-2-6-10-22;3-2(4,5)1(6)7/h1-12,17-18,27H,13-16H2;(H,6,7)
InChIKeyGHSKCNBQJAWEBO-UHFFFAOYSA-N
MW588.48 g/mol
LogP3.78
Rot. Bonds5

About 7-diphenylphosphoryloxy-3-(piperazine-1-carbonyl)chromen-2-one;2,2,2-trifluoroacetic acid

7-diphenylphosphoryloxy-3-(piperazine-1-carbonyl)chromen-2-one;2,2,2-trifluoroacetic acid (PubChem CID 175379039) has the molecular formula C28H24F3N2O7P and a molecular weight of 588.48 g/mol. Its IUPAC name is 7-diphenylphosphoryloxy-3-(piperazine-1-carbonyl)chromen-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-diphenylphosphoryloxy-3-(piperazine-1-carbonyl)chromen-2-one;2,2,2-trifluoroacetic acid
PubChem CID175379039
Molecular FormulaC28H24F3N2O7P
Molecular Weight588.48 g/mol
Exact Mass588.13
IUPAC Name7-diphenylphosphoryloxy-3-(piperazine-1-carbonyl)chromen-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc2ccc(OP(=O)(c3ccccc3)c3ccccc3)cc2oc1=O)N1CCNCC1
InChIInChI=1S/C26H23N2O5P.C2HF3O2/c29-25(28-15-13-27-14-16-28)23-17-19-11-12-20(18-24(19)32-26(23)30)33-34(31,21-7-3-1-4-8-21)22-9-5-2-6-10-22;3-2(4,5)1(6)7/h1-12,17-18,27H,13-16H2;(H,6,7)
InChIKeyGHSKCNBQJAWEBO-UHFFFAOYSA-N
XLogP3.78
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-diphenylphosphoryloxy-3-(piperazine-1-carbonyl)chromen-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-diphenylphosphoryloxy-3-(piperazine-1-carbonyl)chromen-2-one;2,2,2-trifluoroacetic acid (CID 175379039) is 7-diphenylphosphoryloxy-3-(piperazine-1-carbonyl)chromen-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-diphenylphosphoryloxy-3-(piperazine-1-carbonyl)chromen-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-diphenylphosphoryloxy-3-(piperazine-1-carbonyl)chromen-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc2ccc(OP(=O)(c3ccccc3)c3ccccc3)cc2oc1=O)N1CCNCC1.
What is the InChIKey of 7-diphenylphosphoryloxy-3-(piperazine-1-carbonyl)chromen-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is GHSKCNBQJAWEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N2O5P.C2HF3O2/c29-25(28-15-13-27-14-16-28)23-17-19-11-12-20(18-24(19)32-26(23)30)33-34(31,21-7-3-1-4-8-21)22-9-5-2-6-10-22;3-2(4,5)1(6)7/h1-12,17-18,27H,13-16H2;(H,6,7).
What are the key properties of 7-diphenylphosphoryloxy-3-(piperazine-1-carbonyl)chromen-2-one;2,2,2-trifluoroacetic acid?
7-diphenylphosphoryloxy-3-(piperazine-1-carbonyl)chromen-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 588.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-diphenylphosphoryloxy-3-(piperazine-1-carbonyl)chromen-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175379039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).