(2-oxophenanthro[9,10-b]pyran-3-yl) benzoate

C24H14O4 — CID 134911730

IUPAC(2-oxophenanthro[9,10-b]pyran-3-yl) benzoate
SMILESO=C(Oc1cc2c3ccccc3c3ccccc3c2oc1=O)c1ccccc1
InChIInChI=1S/C24H14O4/c25-23(15-8-2-1-3-9-15)27-21-14-20-18-12-5-4-10-16(18)17-11-6-7-13-19(17)22(20)28-24(21)26/h1-14H
InChIKeyZTJPMVHBULBYCO-UHFFFAOYSA-N
MW366.37 g/mol
LogP5.32
Rot. Bonds2

About (2-oxophenanthro[9,10-b]pyran-3-yl) benzoate

(2-oxophenanthro[9,10-b]pyran-3-yl) benzoate (PubChem CID 134911730) has the molecular formula C24H14O4 and a molecular weight of 366.37 g/mol. Its IUPAC name is (2-oxophenanthro[9,10-b]pyran-3-yl) benzoate.

Molecular Properties

Compound Name(2-oxophenanthro[9,10-b]pyran-3-yl) benzoate
PubChem CID134911730
Molecular FormulaC24H14O4
Molecular Weight366.37 g/mol
Exact Mass366.09
IUPAC Name(2-oxophenanthro[9,10-b]pyran-3-yl) benzoate
SMILESO=C(Oc1cc2c3ccccc3c3ccccc3c2oc1=O)c1ccccc1
InChIInChI=1S/C24H14O4/c25-23(15-8-2-1-3-9-15)27-21-14-20-18-12-5-4-10-16(18)17-11-6-7-13-19(17)22(20)28-24(21)26/h1-14H
InChIKeyZTJPMVHBULBYCO-UHFFFAOYSA-N
XLogP5.32
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxophenanthro[9,10-b]pyran-3-yl) benzoate?
The IUPAC name of (2-oxophenanthro[9,10-b]pyran-3-yl) benzoate (CID 134911730) is (2-oxophenanthro[9,10-b]pyran-3-yl) benzoate.
What is the SMILES notation for (2-oxophenanthro[9,10-b]pyran-3-yl) benzoate?
The canonical SMILES for (2-oxophenanthro[9,10-b]pyran-3-yl) benzoate is O=C(Oc1cc2c3ccccc3c3ccccc3c2oc1=O)c1ccccc1.
What is the InChIKey of (2-oxophenanthro[9,10-b]pyran-3-yl) benzoate?
The InChIKey is ZTJPMVHBULBYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O4/c25-23(15-8-2-1-3-9-15)27-21-14-20-18-12-5-4-10-16(18)17-11-6-7-13-19(17)22(20)28-24(21)26/h1-14H.
What are the key properties of (2-oxophenanthro[9,10-b]pyran-3-yl) benzoate?
(2-oxophenanthro[9,10-b]pyran-3-yl) benzoate has a molecular weight of 366.37 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxophenanthro[9,10-b]pyran-3-yl) benzoate is sourced from PubChem (CID 134911730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).