4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one

C20H20ClNO3 — CID 26388407

IUPAC4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN(C)CCOc3cccc(Cl)c3)cc(=O)oc2c1
InChIInChI=1S/C20H20ClNO3/c1-14-6-7-18-15(11-20(23)25-19(18)10-14)13-22(2)8-9-24-17-5-3-4-16(21)12-17/h3-7,10-12H,8-9,13H2,1-2H3
InChIKeyXAQVAUROLMAMOA-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.27
Rot. Bonds6

About 4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one

4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one (PubChem CID 26388407) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one
PubChem CID26388407
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Name4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN(C)CCOc3cccc(Cl)c3)cc(=O)oc2c1
InChIInChI=1S/C20H20ClNO3/c1-14-6-7-18-15(11-20(23)25-19(18)10-14)13-22(2)8-9-24-17-5-3-4-16(21)12-17/h3-7,10-12H,8-9,13H2,1-2H3
InChIKeyXAQVAUROLMAMOA-UHFFFAOYSA-N
XLogP4.27
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-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

Related Compounds

4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 7818890
4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one
CID 7858868
4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one
CID 55061028
4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one
CID 8891439
4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 27205990
7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617
3-[2-[(3-chlorophenyl)methyl-methylamino]ethoxy]aniline
CID 61413705
4-ethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 112788238
2-(3-chlorophenoxy)-N-[(6-chloro-3-pyridinyl)methyl]-N-methylethanamine
CID 55537534
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7803829
methyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate
CID 55431674
methyl 4-[2-(3-chlorophenoxy)ethyl-methylamino]butanoate
CID 62011529

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one (CID 26388407) is 4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one is Cc1ccc2c(CN(C)CCOc3cccc(Cl)c3)cc(=O)oc2c1.
What is the InChIKey of 4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one?
The InChIKey is XAQVAUROLMAMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-14-6-7-18-15(11-20(23)25-19(18)10-14)13-22(2)8-9-24-17-5-3-4-16(21)12-17/h3-7,10-12H,8-9,13H2,1-2H3.
What are the key properties of 4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one?
4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one has a molecular weight of 357.84 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 26388407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).