4-(acridin-9-ylmethyl)-7-methylchromen-2-one

C24H17NO2 — CID 52945830

IUPAC4-(acridin-9-ylmethyl)-7-methylchromen-2-one
SMILESCc1ccc2c(Cc3c4ccccc4nc4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C24H17NO2/c1-15-10-11-17-16(14-24(26)27-23(17)12-15)13-20-18-6-2-4-8-21(18)25-22-9-5-3-7-19(20)22/h2-12,14H,13H2,1H3
InChIKeyZXYYWYGVDHFVRT-UHFFFAOYSA-N
MW351.41 g/mol
LogP5.39
Rot. Bonds2

About 4-(acridin-9-ylmethyl)-7-methylchromen-2-one

4-(acridin-9-ylmethyl)-7-methylchromen-2-one (PubChem CID 52945830) has the molecular formula C24H17NO2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-(acridin-9-ylmethyl)-7-methylchromen-2-one.

Molecular Properties

Compound Name4-(acridin-9-ylmethyl)-7-methylchromen-2-one
PubChem CID52945830
Molecular FormulaC24H17NO2
Molecular Weight351.41 g/mol
Exact Mass351.13
IUPAC Name4-(acridin-9-ylmethyl)-7-methylchromen-2-one
SMILESCc1ccc2c(Cc3c4ccccc4nc4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C24H17NO2/c1-15-10-11-17-16(14-24(26)27-23(17)12-15)13-20-18-6-2-4-8-21(18)25-22-9-5-3-7-19(20)22/h2-12,14H,13H2,1H3
InChIKeyZXYYWYGVDHFVRT-UHFFFAOYSA-N
XLogP5.39
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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 4-(acridin-9-ylmethyl)-7-methylchromen-2-one?
The IUPAC name of 4-(acridin-9-ylmethyl)-7-methylchromen-2-one (CID 52945830) is 4-(acridin-9-ylmethyl)-7-methylchromen-2-one.
What is the SMILES notation for 4-(acridin-9-ylmethyl)-7-methylchromen-2-one?
The canonical SMILES for 4-(acridin-9-ylmethyl)-7-methylchromen-2-one is Cc1ccc2c(Cc3c4ccccc4nc4ccccc34)cc(=O)oc2c1.
What is the InChIKey of 4-(acridin-9-ylmethyl)-7-methylchromen-2-one?
The InChIKey is ZXYYWYGVDHFVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO2/c1-15-10-11-17-16(14-24(26)27-23(17)12-15)13-20-18-6-2-4-8-21(18)25-22-9-5-3-7-19(20)22/h2-12,14H,13H2,1H3.
What are the key properties of 4-(acridin-9-ylmethyl)-7-methylchromen-2-one?
4-(acridin-9-ylmethyl)-7-methylchromen-2-one has a molecular weight of 351.41 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acridin-9-ylmethyl)-7-methylchromen-2-one is sourced from PubChem (CID 52945830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).