4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one

C26H25NO6 — CID 142929066

IUPAC4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one
SMILESCOc1ccc(Oc2c(-c3ccc(OCCN(C)C)cc3)c3ccc(O)cc3oc2=O)cc1
InChIInChI=1S/C26H25NO6/c1-27(2)14-15-31-20-7-4-17(5-8-20)24-22-13-6-18(28)16-23(22)33-26(29)25(24)32-21-11-9-19(30-3)10-12-21/h4-13,16,28H,14-15H2,1-3H3
InChIKeyNQSNYSKURGSKED-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.91
Rot. Bonds8

About 4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one

4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one (PubChem CID 142929066) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one
PubChem CID142929066
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one
SMILESCOc1ccc(Oc2c(-c3ccc(OCCN(C)C)cc3)c3ccc(O)cc3oc2=O)cc1
InChIInChI=1S/C26H25NO6/c1-27(2)14-15-31-20-7-4-17(5-8-20)24-22-13-6-18(28)16-23(22)33-26(29)25(24)32-21-11-9-19(30-3)10-12-21/h4-13,16,28H,14-15H2,1-3H3
InChIKeyNQSNYSKURGSKED-UHFFFAOYSA-N
XLogP4.91
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one?
The IUPAC name of 4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one (CID 142929066) is 4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one is COc1ccc(Oc2c(-c3ccc(OCCN(C)C)cc3)c3ccc(O)cc3oc2=O)cc1.
What is the InChIKey of 4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one?
The InChIKey is NQSNYSKURGSKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-27(2)14-15-31-20-7-4-17(5-8-20)24-22-13-6-18(28)16-23(22)33-26(29)25(24)32-21-11-9-19(30-3)10-12-21/h4-13,16,28H,14-15H2,1-3H3.
What are the key properties of 4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one?
4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one has a molecular weight of 447.49 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethoxy]phenyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-2-one is sourced from PubChem (CID 142929066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).