8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one

C18H17NO3 — CID 5395997

IUPAC8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one
SMILESCN(C)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C18H17NO3/c1-19(2)11-15-16(20)9-8-13-14(10-17(21)22-18(13)15)12-6-4-3-5-7-12/h3-10,20H,11H2,1-2H3
InChIKeyKNEPVOKMHZTBPR-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.23
Rot. Bonds3

About 8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one

8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one (PubChem CID 5395997) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one
PubChem CID5395997
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one
SMILESCN(C)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C18H17NO3/c1-19(2)11-15-16(20)9-8-13-14(10-17(21)22-18(13)15)12-6-4-3-5-7-12/h3-10,20H,11H2,1-2H3
InChIKeyKNEPVOKMHZTBPR-UHFFFAOYSA-N
XLogP3.23
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.23
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 8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one?
The IUPAC name of 8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one (CID 5395997) is 8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one.
What is the SMILES notation for 8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one?
The canonical SMILES for 8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one is CN(C)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of 8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one?
The InChIKey is KNEPVOKMHZTBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-19(2)11-15-16(20)9-8-13-14(10-17(21)22-18(13)15)12-6-4-3-5-7-12/h3-10,20H,11H2,1-2H3.
What are the key properties of 8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one?
8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one has a molecular weight of 295.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one is sourced from PubChem (CID 5395997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).