6-[(dibutylamino)methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C21H29NO3 — CID 5322224

IUPAC6-[(dibutylamino)methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCCCCN(CCCC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C21H29NO3/c1-3-5-12-22(13-6-4-2)14-18-19(23)11-10-16-15-8-7-9-17(15)21(24)25-20(16)18/h10-11,23H,3-9,12-14H2,1-2H3
InChIKeyCGVJGBMMZOCHCU-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.39
Rot. Bonds8

About 6-[(dibutylamino)methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

6-[(dibutylamino)methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 5322224) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 6-[(dibutylamino)methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name6-[(dibutylamino)methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID5322224
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name6-[(dibutylamino)methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCCCCN(CCCC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C21H29NO3/c1-3-5-12-22(13-6-4-2)14-18-19(23)11-10-16-15-8-7-9-17(15)21(24)25-20(16)18/h10-11,23H,3-9,12-14H2,1-2H3
InChIKeyCGVJGBMMZOCHCU-UHFFFAOYSA-N
XLogP4.39
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(dibutylamino)methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 6-[(dibutylamino)methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 5322224) is 6-[(dibutylamino)methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 6-[(dibutylamino)methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 6-[(dibutylamino)methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is CCCCN(CCCC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3.
What is the InChIKey of 6-[(dibutylamino)methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is CGVJGBMMZOCHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-3-5-12-22(13-6-4-2)14-18-19(23)11-10-16-15-8-7-9-17(15)21(24)25-20(16)18/h10-11,23H,3-9,12-14H2,1-2H3.
What are the key properties of 6-[(dibutylamino)methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
6-[(dibutylamino)methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 343.47 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dibutylamino)methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 5322224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).