6-(anthracen-9-ylmethylideneamino)chromen-2-one

C48H30N2O4 — CID 139042696

IUPAC6-(anthracen-9-ylmethylideneamino)chromen-2-one
SMILESO=c1ccc2cc(/N=C/c3c4ccccc4cc4ccccc34)ccc2o1.O=c1ccc2cc(/N=C/c3c4ccccc4cc4ccccc34)ccc2o1
InChIInChI=1S/2C24H15NO2/c2*26-24-12-9-18-14-19(10-11-23(18)27-24)25-15-22-20-7-3-1-5-16(20)13-17-6-2-4-8-21(17)22/h2*1-15H/b2*25-15+
InChIKeyXIQZDQAISCSKRW-SFCMNKLOSA-N
MW698.78 g/mol
LogP11.70
Rot. Bonds4

About 6-(anthracen-9-ylmethylideneamino)chromen-2-one

6-(anthracen-9-ylmethylideneamino)chromen-2-one (PubChem CID 139042696) has the molecular formula C48H30N2O4 and a molecular weight of 698.78 g/mol. Its IUPAC name is 6-(anthracen-9-ylmethylideneamino)chromen-2-one.

Molecular Properties

Compound Name6-(anthracen-9-ylmethylideneamino)chromen-2-one
PubChem CID139042696
Molecular FormulaC48H30N2O4
Molecular Weight698.78 g/mol
Exact Mass698.22
IUPAC Name6-(anthracen-9-ylmethylideneamino)chromen-2-one
SMILESO=c1ccc2cc(/N=C/c3c4ccccc4cc4ccccc34)ccc2o1.O=c1ccc2cc(/N=C/c3c4ccccc4cc4ccccc34)ccc2o1
InChIInChI=1S/2C24H15NO2/c2*26-24-12-9-18-14-19(10-11-23(18)27-24)25-15-22-20-7-3-1-5-16(20)13-17-6-2-4-8-21(17)22/h2*1-15H/b2*25-15+
InChIKeyXIQZDQAISCSKRW-SFCMNKLOSA-N
XLogP11.70
TPSA85.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.78
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 6-(anthracen-9-ylmethylideneamino)chromen-2-one?
The IUPAC name of 6-(anthracen-9-ylmethylideneamino)chromen-2-one (CID 139042696) is 6-(anthracen-9-ylmethylideneamino)chromen-2-one.
What is the SMILES notation for 6-(anthracen-9-ylmethylideneamino)chromen-2-one?
The canonical SMILES for 6-(anthracen-9-ylmethylideneamino)chromen-2-one is O=c1ccc2cc(/N=C/c3c4ccccc4cc4ccccc34)ccc2o1.O=c1ccc2cc(/N=C/c3c4ccccc4cc4ccccc34)ccc2o1.
What is the InChIKey of 6-(anthracen-9-ylmethylideneamino)chromen-2-one?
The InChIKey is XIQZDQAISCSKRW-SFCMNKLOSA-N. The full InChI is InChI=1S/2C24H15NO2/c2*26-24-12-9-18-14-19(10-11-23(18)27-24)25-15-22-20-7-3-1-5-16(20)13-17-6-2-4-8-21(17)22/h2*1-15H/b2*25-15+.
What are the key properties of 6-(anthracen-9-ylmethylideneamino)chromen-2-one?
6-(anthracen-9-ylmethylideneamino)chromen-2-one has a molecular weight of 698.78 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(anthracen-9-ylmethylideneamino)chromen-2-one is sourced from PubChem (CID 139042696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).