7-benzo[e]benzotriazol-2-yl-3-(4-dodecan-3-ylphenyl)chromen-2-one

C37H39N3O2 — CID 91746004

IUPAC7-benzo[e]benzotriazol-2-yl-3-(4-dodecan-3-ylphenyl)chromen-2-one
SMILESCCCCCCCCCC(CC)c1ccc(-c2cc3ccc(-n4nc5ccc6ccccc6c5n4)cc3oc2=O)cc1
InChIInChI=1S/C37H39N3O2/c1-3-5-6-7-8-9-10-13-26(4-2)27-16-18-29(19-17-27)33-24-30-20-22-31(25-35(30)42-37(33)41)40-38-34-23-21-28-14-11-12-15-32(28)36(34)39-40/h11-12,14-26H,3-10,13H2,1-2H3
InChIKeyJUQGRAJSRAEDGZ-UHFFFAOYSA-N
MW557.74 g/mol
LogP9.98
Rot. Bonds12

About 7-benzo[e]benzotriazol-2-yl-3-(4-dodecan-3-ylphenyl)chromen-2-one

7-benzo[e]benzotriazol-2-yl-3-(4-dodecan-3-ylphenyl)chromen-2-one (PubChem CID 91746004) has the molecular formula C37H39N3O2 and a molecular weight of 557.74 g/mol. Its IUPAC name is 7-benzo[e]benzotriazol-2-yl-3-(4-dodecan-3-ylphenyl)chromen-2-one.

Molecular Properties

Compound Name7-benzo[e]benzotriazol-2-yl-3-(4-dodecan-3-ylphenyl)chromen-2-one
PubChem CID91746004
Molecular FormulaC37H39N3O2
Molecular Weight557.74 g/mol
Exact Mass557.30
IUPAC Name7-benzo[e]benzotriazol-2-yl-3-(4-dodecan-3-ylphenyl)chromen-2-one
SMILESCCCCCCCCCC(CC)c1ccc(-c2cc3ccc(-n4nc5ccc6ccccc6c5n4)cc3oc2=O)cc1
InChIInChI=1S/C37H39N3O2/c1-3-5-6-7-8-9-10-13-26(4-2)27-16-18-29(19-17-27)33-24-30-20-22-31(25-35(30)42-37(33)41)40-38-34-23-21-28-14-11-12-15-32(28)36(34)39-40/h11-12,14-26H,3-10,13H2,1-2H3
InChIKeyJUQGRAJSRAEDGZ-UHFFFAOYSA-N
XLogP9.98
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzo[e]benzotriazol-2-yl-3-(4-dodecan-3-ylphenyl)chromen-2-one?
The IUPAC name of 7-benzo[e]benzotriazol-2-yl-3-(4-dodecan-3-ylphenyl)chromen-2-one (CID 91746004) is 7-benzo[e]benzotriazol-2-yl-3-(4-dodecan-3-ylphenyl)chromen-2-one.
What is the SMILES notation for 7-benzo[e]benzotriazol-2-yl-3-(4-dodecan-3-ylphenyl)chromen-2-one?
The canonical SMILES for 7-benzo[e]benzotriazol-2-yl-3-(4-dodecan-3-ylphenyl)chromen-2-one is CCCCCCCCCC(CC)c1ccc(-c2cc3ccc(-n4nc5ccc6ccccc6c5n4)cc3oc2=O)cc1.
What is the InChIKey of 7-benzo[e]benzotriazol-2-yl-3-(4-dodecan-3-ylphenyl)chromen-2-one?
The InChIKey is JUQGRAJSRAEDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O2/c1-3-5-6-7-8-9-10-13-26(4-2)27-16-18-29(19-17-27)33-24-30-20-22-31(25-35(30)42-37(33)41)40-38-34-23-21-28-14-11-12-15-32(28)36(34)39-40/h11-12,14-26H,3-10,13H2,1-2H3.
What are the key properties of 7-benzo[e]benzotriazol-2-yl-3-(4-dodecan-3-ylphenyl)chromen-2-one?
7-benzo[e]benzotriazol-2-yl-3-(4-dodecan-3-ylphenyl)chromen-2-one has a molecular weight of 557.74 g/mol, XLogP of 9.98, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzo[e]benzotriazol-2-yl-3-(4-dodecan-3-ylphenyl)chromen-2-one is sourced from PubChem (CID 91746004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).