4-[(4-ethoxy-N-methylanilino)methyl]-6-methoxychromen-2-one

C20H21NO4 — CID 6485176

IUPAC4-[(4-ethoxy-N-methylanilino)methyl]-6-methoxychromen-2-one
SMILESCCOc1ccc(N(C)Cc2cc(=O)oc3ccc(OC)cc23)cc1
InChIInChI=1S/C20H21NO4/c1-4-24-16-7-5-15(6-8-16)21(2)13-14-11-20(22)25-19-10-9-17(23-3)12-18(14)19/h5-12H,4,13H2,1-3H3
InChIKeyJPIKUHSRNJGLEK-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.84
Rot. Bonds6

About 4-[(4-ethoxy-N-methylanilino)methyl]-6-methoxychromen-2-one

4-[(4-ethoxy-N-methylanilino)methyl]-6-methoxychromen-2-one (PubChem CID 6485176) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-[(4-ethoxy-N-methylanilino)methyl]-6-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(4-ethoxy-N-methylanilino)methyl]-6-methoxychromen-2-one
PubChem CID6485176
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name4-[(4-ethoxy-N-methylanilino)methyl]-6-methoxychromen-2-one
SMILESCCOc1ccc(N(C)Cc2cc(=O)oc3ccc(OC)cc23)cc1
InChIInChI=1S/C20H21NO4/c1-4-24-16-7-5-15(6-8-16)21(2)13-14-11-20(22)25-19-10-9-17(23-3)12-18(14)19/h5-12H,4,13H2,1-3H3
InChIKeyJPIKUHSRNJGLEK-UHFFFAOYSA-N
XLogP3.84
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-N-methylanilino)methyl]-6-methoxychromen-2-one?
The IUPAC name of 4-[(4-ethoxy-N-methylanilino)methyl]-6-methoxychromen-2-one (CID 6485176) is 4-[(4-ethoxy-N-methylanilino)methyl]-6-methoxychromen-2-one.
What is the SMILES notation for 4-[(4-ethoxy-N-methylanilino)methyl]-6-methoxychromen-2-one?
The canonical SMILES for 4-[(4-ethoxy-N-methylanilino)methyl]-6-methoxychromen-2-one is CCOc1ccc(N(C)Cc2cc(=O)oc3ccc(OC)cc23)cc1.
What is the InChIKey of 4-[(4-ethoxy-N-methylanilino)methyl]-6-methoxychromen-2-one?
The InChIKey is JPIKUHSRNJGLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-4-24-16-7-5-15(6-8-16)21(2)13-14-11-20(22)25-19-10-9-17(23-3)12-18(14)19/h5-12H,4,13H2,1-3H3.
What are the key properties of 4-[(4-ethoxy-N-methylanilino)methyl]-6-methoxychromen-2-one?
4-[(4-ethoxy-N-methylanilino)methyl]-6-methoxychromen-2-one has a molecular weight of 339.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-N-methylanilino)methyl]-6-methoxychromen-2-one is sourced from PubChem (CID 6485176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).