4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one

C22H25NO4 — CID 9436672

IUPAC4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one
SMILESCCOc1ccc(OCCNCc2cc(=O)oc3cc(C)c(C)cc23)cc1
InChIInChI=1S/C22H25NO4/c1-4-25-18-5-7-19(8-6-18)26-10-9-23-14-17-13-22(24)27-21-12-16(3)15(2)11-20(17)21/h5-8,11-13,23H,4,9-10,14H2,1-3H3
InChIKeyQGWPQGJHHRKTFC-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.98
Rot. Bonds8

About 4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one

4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one (PubChem CID 9436672) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one
PubChem CID9436672
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one
SMILESCCOc1ccc(OCCNCc2cc(=O)oc3cc(C)c(C)cc23)cc1
InChIInChI=1S/C22H25NO4/c1-4-25-18-5-7-19(8-6-18)26-10-9-23-14-17-13-22(24)27-21-12-16(3)15(2)11-20(17)21/h5-8,11-13,23H,4,9-10,14H2,1-3H3
InChIKeyQGWPQGJHHRKTFC-UHFFFAOYSA-N
XLogP3.98
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one
CID 9256827
7-ethyl-4-[(2-phenoxyethylamino)methyl]chromen-2-one
CID 9256149
4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one
CID 8718859
N-[2-[(6,7-dimethyl-2-oxochromen-4-yl)methylamino]ethyl]acetamide
CID 9262867
6,7-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]chromen-2-one
CID 9256676
2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde
CID 7960443
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7840609
6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one
CID 7467569
6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264108
4-(chloromethyl)-7-ethoxychromen-2-one
CID 71339287
4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-6,7-dimethylchromen-2-one
CID 9265890
4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 9256891

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one (CID 9436672) is 4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one is CCOc1ccc(OCCNCc2cc(=O)oc3cc(C)c(C)cc23)cc1.
What is the InChIKey of 4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is QGWPQGJHHRKTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-4-25-18-5-7-19(8-6-18)26-10-9-23-14-17-13-22(24)27-21-12-16(3)15(2)11-20(17)21/h5-8,11-13,23H,4,9-10,14H2,1-3H3.
What are the key properties of 4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one?
4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 367.45 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 9436672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).