4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one

C21H22ClNO3 — CID 8891439

IUPAC4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN(C)CCOc3ccc(Cl)cc3)cc(=O)oc2c1C
InChIInChI=1S/C21H22ClNO3/c1-14-4-9-19-16(12-20(24)26-21(19)15(14)2)13-23(3)10-11-25-18-7-5-17(22)6-8-18/h4-9,12H,10-11,13H2,1-3H3
InChIKeyIBRYMAIKRWTLFL-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.57
Rot. Bonds6

About 4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one

4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one (PubChem CID 8891439) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one
PubChem CID8891439
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN(C)CCOc3ccc(Cl)cc3)cc(=O)oc2c1C
InChIInChI=1S/C21H22ClNO3/c1-14-4-9-19-16(12-20(24)26-21(19)15(14)2)13-23(3)10-11-25-18-7-5-17(22)6-8-18/h4-9,12H,10-11,13H2,1-3H3
InChIKeyIBRYMAIKRWTLFL-UHFFFAOYSA-N
XLogP4.57
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one
CID 8718859
4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one
CID 8551444
4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 31635262
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium
CID 9436669
4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one
CID 26388407
7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 3538080
4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 112815626
4-[(7,8-dimethyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931392
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 51261102
4-[[cyclopentyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 16576387

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one (CID 8891439) is 4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CN(C)CCOc3ccc(Cl)cc3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is IBRYMAIKRWTLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-14-4-9-19-16(12-20(24)26-21(19)15(14)2)13-23(3)10-11-25-18-7-5-17(22)6-8-18/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of 4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one?
4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 371.86 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 8891439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).