2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one

C18H19NO4 — CID 15671154

IUPAC2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one
SMILESCc1c(O)ccc2c1OC(C)(COc1ccc(N)cc1)CC2=O
InChIInChI=1S/C18H19NO4/c1-11-15(20)8-7-14-16(21)9-18(2,23-17(11)14)10-22-13-5-3-12(19)4-6-13/h3-8,20H,9-10,19H2,1-2H3
InChIKeyMSMNWILAVBSLIR-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.09
Rot. Bonds3

About 2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one

2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one (PubChem CID 15671154) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one
PubChem CID15671154
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one
SMILESCc1c(O)ccc2c1OC(C)(COc1ccc(N)cc1)CC2=O
InChIInChI=1S/C18H19NO4/c1-11-15(20)8-7-14-16(21)9-18(2,23-17(11)14)10-22-13-5-3-12(19)4-6-13/h3-8,20H,9-10,19H2,1-2H3
InChIKeyMSMNWILAVBSLIR-UHFFFAOYSA-N
XLogP3.09
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one?
The IUPAC name of 2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one (CID 15671154) is 2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one?
The canonical SMILES for 2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one is Cc1c(O)ccc2c1OC(C)(COc1ccc(N)cc1)CC2=O.
What is the InChIKey of 2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one?
The InChIKey is MSMNWILAVBSLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11-15(20)8-7-14-16(21)9-18(2,23-17(11)14)10-22-13-5-3-12(19)4-6-13/h3-8,20H,9-10,19H2,1-2H3.
What are the key properties of 2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one?
2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one has a molecular weight of 313.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 15671154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).