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

C25H15N3O2 — CID 87708471

IUPAC4-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one
SMILESO=c1oc2ccccc2c(-n2nc3ccc4ccccc4c3n2)c1-c1ccccc1
InChIInChI=1S/C25H15N3O2/c29-25-22(17-9-2-1-3-10-17)24(19-12-6-7-13-21(19)30-25)28-26-20-15-14-16-8-4-5-11-18(16)23(20)27-28/h1-15H
InChIKeyQTHULJKNAGORTN-UHFFFAOYSA-N
MW389.41 g/mol
LogP5.35
Rot. Bonds2

About 4-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one

4-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one (PubChem CID 87708471) has the molecular formula C25H15N3O2 and a molecular weight of 389.41 g/mol. Its IUPAC name is 4-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one.

Molecular Properties

Compound Name4-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one
PubChem CID87708471
Molecular FormulaC25H15N3O2
Molecular Weight389.41 g/mol
Exact Mass389.12
IUPAC Name4-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one
SMILESO=c1oc2ccccc2c(-n2nc3ccc4ccccc4c3n2)c1-c1ccccc1
InChIInChI=1S/C25H15N3O2/c29-25-22(17-9-2-1-3-10-17)24(19-12-6-7-13-21(19)30-25)28-26-20-15-14-16-8-4-5-11-18(16)23(20)27-28/h1-15H
InChIKeyQTHULJKNAGORTN-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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Related Compounds

Fluorescent brightener 236
CID 633683
2H-1-Benzopyran-2-one, 7-(4-methyl-5-phenyl-2H-1,2,3-triazol-2-yl)-3-phenyl-
CID 88194
2H-1-Benzopyran-2-one, 7-(5-butoxy-6-methyl-2H-benzotriazol-2-yl)-3-phenyl-
CID 634637
Benzotriazolyl coumarin
CID 88365553
Naphthtriazolyl-phenylcoumarine
CID 129726599
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 9H-xanthene-9-carboxylate
CID 1098944
6-Benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one
CID 58676102
3-[4-(2H-naphtho[1,2-d][1,2,3]triazol-2-yl)phenyl]-2H-chromen-2-one
CID 91744534
3-[4-(dodecan-3-yl)phenyl]-7-(2H-naphtho[1,2-d][1,2,3]triazol-2-yl)-2H-chromen-2-one
CID 91746004
7-(Benzotriazol-2-yl)-3-phenylchromen-2-one
CID 18381171
phenyl 2-(2H-benzotriazol-4-yl)benzoate
CID 20556611
(3-Phenylphenyl) 4-(benzotriazol-2-yl)benzoate
CID 20556631

Frequently Asked Questions

What is the IUPAC name of 4-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one?
The IUPAC name of 4-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one (CID 87708471) is 4-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one.
What is the SMILES notation for 4-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one?
The canonical SMILES for 4-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one is O=c1oc2ccccc2c(-n2nc3ccc4ccccc4c3n2)c1-c1ccccc1.
What is the InChIKey of 4-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one?
The InChIKey is QTHULJKNAGORTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3O2/c29-25-22(17-9-2-1-3-10-17)24(19-12-6-7-13-21(19)30-25)28-26-20-15-14-16-8-4-5-11-18(16)23(20)27-28/h1-15H.
What are the key properties of 4-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one?
4-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 4-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one is sourced from PubChem (CID 87708471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).