[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] phenazine-2-carboxylate

C29H15F3N2O5 — CID 3572937

IUPAC[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] phenazine-2-carboxylate
SMILESO=C(Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1)c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C29H15F3N2O5/c30-29(31,32)27-26(37-17-6-2-1-3-7-17)25(35)19-12-11-18(15-24(19)39-27)38-28(36)16-10-13-22-23(14-16)34-21-9-5-4-8-20(21)33-22/h1-15H
InChIKeyGFTWZGKMXCKNON-UHFFFAOYSA-N
MW528.44 g/mol
LogP6.92
Rot. Bonds4

About [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] phenazine-2-carboxylate

[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] phenazine-2-carboxylate (PubChem CID 3572937) has the molecular formula C29H15F3N2O5 and a molecular weight of 528.44 g/mol. Its IUPAC name is [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] phenazine-2-carboxylate.

Molecular Properties

Compound Name[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] phenazine-2-carboxylate
PubChem CID3572937
Molecular FormulaC29H15F3N2O5
Molecular Weight528.44 g/mol
Exact Mass528.09
IUPAC Name[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] phenazine-2-carboxylate
SMILESO=C(Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1)c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C29H15F3N2O5/c30-29(31,32)27-26(37-17-6-2-1-3-7-17)25(35)19-12-11-18(15-24(19)39-27)38-28(36)16-10-13-22-23(14-16)34-21-9-5-4-8-20(21)33-22/h1-15H
InChIKeyGFTWZGKMXCKNON-UHFFFAOYSA-N
XLogP6.92
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] phenazine-2-carboxylate?
The IUPAC name of [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] phenazine-2-carboxylate (CID 3572937) is [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] phenazine-2-carboxylate.
What is the SMILES notation for [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] phenazine-2-carboxylate?
The canonical SMILES for [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] phenazine-2-carboxylate is O=C(Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1)c1ccc2nc3ccccc3nc2c1.
What is the InChIKey of [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] phenazine-2-carboxylate?
The InChIKey is GFTWZGKMXCKNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15F3N2O5/c30-29(31,32)27-26(37-17-6-2-1-3-7-17)25(35)19-12-11-18(15-24(19)39-27)38-28(36)16-10-13-22-23(14-16)34-21-9-5-4-8-20(21)33-22/h1-15H.
What are the key properties of [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] phenazine-2-carboxylate?
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] phenazine-2-carboxylate has a molecular weight of 528.44 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] phenazine-2-carboxylate is sourced from PubChem (CID 3572937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).