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

C21H23NO4 — CID 23606545

IUPAC6-ethoxy-4-[(4-ethoxy-N-methylanilino)methyl]chromen-2-one
SMILESCCOc1ccc(N(C)Cc2cc(=O)oc3ccc(OCC)cc23)cc1
InChIInChI=1S/C21H23NO4/c1-4-24-17-8-6-16(7-9-17)22(3)14-15-12-21(23)26-20-11-10-18(25-5-2)13-19(15)20/h6-13H,4-5,14H2,1-3H3
InChIKeyZCVYNQQMMAXNGS-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.23
Rot. Bonds7

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

6-ethoxy-4-[(4-ethoxy-N-methylanilino)methyl]chromen-2-one (PubChem CID 23606545) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 6-ethoxy-4-[(4-ethoxy-N-methylanilino)methyl]chromen-2-one.

Molecular Properties

Compound Name6-ethoxy-4-[(4-ethoxy-N-methylanilino)methyl]chromen-2-one
PubChem CID23606545
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name6-ethoxy-4-[(4-ethoxy-N-methylanilino)methyl]chromen-2-one
SMILESCCOc1ccc(N(C)Cc2cc(=O)oc3ccc(OCC)cc23)cc1
InChIInChI=1S/C21H23NO4/c1-4-24-17-8-6-16(7-9-17)22(3)14-15-12-21(23)26-20-11-10-18(25-5-2)13-19(15)20/h6-13H,4-5,14H2,1-3H3
InChIKeyZCVYNQQMMAXNGS-UHFFFAOYSA-N
XLogP4.23
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.23
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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Related Compounds

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6-ethoxy-4-methoxychromen-2-one
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4-[(N-ethylanilino)methyl]-6-methoxychromen-2-one
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N-[(4-ethoxyphenyl)methyl]-N-methyl-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
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6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
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CID 14150405
4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one
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6-butoxy-4-methylchromen-2-one
CID 91726871

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-[(4-ethoxy-N-methylanilino)methyl]chromen-2-one?
The IUPAC name of 6-ethoxy-4-[(4-ethoxy-N-methylanilino)methyl]chromen-2-one (CID 23606545) is 6-ethoxy-4-[(4-ethoxy-N-methylanilino)methyl]chromen-2-one.
What is the SMILES notation for 6-ethoxy-4-[(4-ethoxy-N-methylanilino)methyl]chromen-2-one?
The canonical SMILES for 6-ethoxy-4-[(4-ethoxy-N-methylanilino)methyl]chromen-2-one is CCOc1ccc(N(C)Cc2cc(=O)oc3ccc(OCC)cc23)cc1.
What is the InChIKey of 6-ethoxy-4-[(4-ethoxy-N-methylanilino)methyl]chromen-2-one?
The InChIKey is ZCVYNQQMMAXNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-24-17-8-6-16(7-9-17)22(3)14-15-12-21(23)26-20-11-10-18(25-5-2)13-19(15)20/h6-13H,4-5,14H2,1-3H3.
What are the key properties of 6-ethoxy-4-[(4-ethoxy-N-methylanilino)methyl]chromen-2-one?
6-ethoxy-4-[(4-ethoxy-N-methylanilino)methyl]chromen-2-one has a molecular weight of 353.42 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-[(4-ethoxy-N-methylanilino)methyl]chromen-2-one is sourced from PubChem (CID 23606545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).