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

C20H20ClNO3 — CID 8718859

IUPAC4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CNCCOc3ccc(Cl)cc3)cc(=O)oc2c1C
InChIInChI=1S/C20H20ClNO3/c1-13-3-8-18-15(11-19(23)25-20(18)14(13)2)12-22-9-10-24-17-6-4-16(21)5-7-17/h3-8,11,22H,9-10,12H2,1-2H3
InChIKeyLSWMSPCPIYUGEN-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.23
Rot. Bonds6

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

4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one (PubChem CID 8718859) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one
PubChem CID8718859
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Name4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CNCCOc3ccc(Cl)cc3)cc(=O)oc2c1C
InChIInChI=1S/C20H20ClNO3/c1-13-3-8-18-15(11-19(23)25-20(18)14(13)2)12-22-9-10-24-17-6-4-16(21)5-7-17/h3-8,11,22H,9-10,12H2,1-2H3
InChIKeyLSWMSPCPIYUGEN-UHFFFAOYSA-N
XLogP4.23
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one
CID 8891439
6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one
CID 9256827
4-[(5-chloro-2-methoxyanilino)methyl]-7,8-dimethylchromen-2-one
CID 9346165
7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one
CID 7492362
4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one
CID 9436672
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
7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one
CID 4850177
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209275
7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 3538080
4-[(7,8-dimethyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931392

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one (CID 8718859) is 4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CNCCOc3ccc(Cl)cc3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is LSWMSPCPIYUGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-13-3-8-18-15(11-19(23)25-20(18)14(13)2)12-22-9-10-24-17-6-4-16(21)5-7-17/h3-8,11,22H,9-10,12H2,1-2H3.
What are the key properties of 4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one?
4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 357.84 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 8718859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).