N,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine

C28H30FNO3 — CID 14521100

IUPACN,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccc(C2=C(c3ccc(F)cc3)COc3cc(OC)ccc32)cc1
InChIInChI=1S/C28H30FNO3/c1-4-30(5-2)16-17-32-23-12-8-21(9-13-23)28-25-15-14-24(31-3)18-27(25)33-19-26(28)20-6-10-22(29)11-7-20/h6-15,18H,4-5,16-17,19H2,1-3H3
InChIKeyMDQMJLICKBFTIX-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.91
Rot. Bonds9

About N,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine

N,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine (PubChem CID 14521100) has the molecular formula C28H30FNO3 and a molecular weight of 447.55 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine
PubChem CID14521100
Molecular FormulaC28H30FNO3
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC NameN,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccc(C2=C(c3ccc(F)cc3)COc3cc(OC)ccc32)cc1
InChIInChI=1S/C28H30FNO3/c1-4-30(5-2)16-17-32-23-12-8-21(9-13-23)28-25-15-14-24(31-3)18-27(25)33-19-26(28)20-6-10-22(29)11-7-20/h6-15,18H,4-5,16-17,19H2,1-3H3
InChIKeyMDQMJLICKBFTIX-UHFFFAOYSA-N
XLogP5.91
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine 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 N,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine (CID 14521100) is N,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine is CCN(CC)CCOc1ccc(C2=C(c3ccc(F)cc3)COc3cc(OC)ccc32)cc1.
What is the InChIKey of N,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine?
The InChIKey is MDQMJLICKBFTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO3/c1-4-30(5-2)16-17-32-23-12-8-21(9-13-23)28-25-15-14-24(31-3)18-27(25)33-19-26(28)20-6-10-22(29)11-7-20/h6-15,18H,4-5,16-17,19H2,1-3H3.
What are the key properties of N,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine?
N,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine has a molecular weight of 447.55 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine is sourced from PubChem (CID 14521100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).