6-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one

C25H15N3O2 — CID 58676102

IUPAC6-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one
SMILESO=c1oc2ccc(-n3nc4ccc5ccccc5c4n3)cc2cc1-c1ccccc1
InChIInChI=1S/C25H15N3O2/c29-25-21(16-6-2-1-3-7-16)15-18-14-19(11-13-23(18)30-25)28-26-22-12-10-17-8-4-5-9-20(17)24(22)27-28/h1-15H
InChIKeyVMKBVQDKHQCPTA-UHFFFAOYSA-N
MW389.41 g/mol
LogP5.35
Rot. Bonds2

About 6-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one

6-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one (PubChem CID 58676102) has the molecular formula C25H15N3O2 and a molecular weight of 389.41 g/mol. Its IUPAC name is 6-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one.

Molecular Properties

Compound Name6-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one
PubChem CID58676102
Molecular FormulaC25H15N3O2
Molecular Weight389.41 g/mol
Exact Mass389.12
IUPAC Name6-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one
SMILESO=c1oc2ccc(-n3nc4ccc5ccccc5c4n3)cc2cc1-c1ccccc1
InChIInChI=1S/C25H15N3O2/c29-25-21(16-6-2-1-3-7-16)15-18-14-19(11-13-23(18)30-25)28-26-22-12-10-17-8-4-5-9-20(17)24(22)27-28/h1-15H
InChIKeyVMKBVQDKHQCPTA-UHFFFAOYSA-N
XLogP5.35
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.41
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one?
The IUPAC name of 6-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one (CID 58676102) is 6-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one.
What is the SMILES notation for 6-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one?
The canonical SMILES for 6-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one is O=c1oc2ccc(-n3nc4ccc5ccccc5c4n3)cc2cc1-c1ccccc1.
What is the InChIKey of 6-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one?
The InChIKey is VMKBVQDKHQCPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3O2/c29-25-21(16-6-2-1-3-7-16)15-18-14-19(11-13-23(18)30-25)28-26-22-12-10-17-8-4-5-9-20(17)24(22)27-28/h1-15H.
What are the key properties of 6-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one?
6-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one has a molecular weight of 389.41 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one is sourced from PubChem (CID 58676102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).