3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione

C24H22O5 — CID 122183423

IUPAC3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione
SMILESCCCCCCc1cc2c(C)cc3c(c2oc1=O)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C24H22O5/c1-3-4-5-6-8-14-12-16-13(2)11-17-20(23(16)29-24(14)28)22(27)19-15(21(17)26)9-7-10-18(19)25/h7,9-12,25H,3-6,8H2,1-2H3
InChIKeyZZZIZYDLRROFQT-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.71
Rot. Bonds5

About 3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione

3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione (PubChem CID 122183423) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione.

Molecular Properties

Compound Name3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione
PubChem CID122183423
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Name3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione
SMILESCCCCCCc1cc2c(C)cc3c(c2oc1=O)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C24H22O5/c1-3-4-5-6-8-14-12-16-13(2)11-17-20(23(16)29-24(14)28)22(27)19-15(21(17)26)9-7-10-18(19)25/h7,9-12,25H,3-6,8H2,1-2H3
InChIKeyZZZIZYDLRROFQT-UHFFFAOYSA-N
XLogP4.71
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione?
The IUPAC name of 3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione (CID 122183423) is 3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione.
What is the SMILES notation for 3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione?
The canonical SMILES for 3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione is CCCCCCc1cc2c(C)cc3c(c2oc1=O)C(=O)c1c(O)cccc1C3=O.
What is the InChIKey of 3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione?
The InChIKey is ZZZIZYDLRROFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5/c1-3-4-5-6-8-14-12-16-13(2)11-17-20(23(16)29-24(14)28)22(27)19-15(21(17)26)9-7-10-18(19)25/h7,9-12,25H,3-6,8H2,1-2H3.
What are the key properties of 3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione?
3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione has a molecular weight of 390.44 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione is sourced from PubChem (CID 122183423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).