(4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium

C21H24NO4+ — CID 8024114

IUPAC(4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)Cc2cc(=O)oc3cc(OC)ccc23)cc1
InChIInChI=1S/C21H23NO4/c1-4-25-17-7-5-15(6-8-17)13-22(2)14-16-11-21(23)26-20-12-18(24-3)9-10-19(16)20/h5-12H,4,13-14H2,1-3H3/p+1
InChIKeyDAVMSRMWXNTGDG-UHFFFAOYSA-O
MW354.43 g/mol
LogP2.42
Rot. Bonds7

About (4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium

(4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium (PubChem CID 8024114) has the molecular formula C21H24NO4+ and a molecular weight of 354.43 g/mol. Its IUPAC name is (4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Name(4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
PubChem CID8024114
Molecular FormulaC21H24NO4+
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name(4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)Cc2cc(=O)oc3cc(OC)ccc23)cc1
InChIInChI=1S/C21H23NO4/c1-4-25-17-7-5-15(6-8-17)13-22(2)14-16-11-21(23)26-20-12-18(24-3)9-10-19(16)20/h5-12H,4,13-14H2,1-3H3/p+1
InChIKeyDAVMSRMWXNTGDG-UHFFFAOYSA-O
XLogP2.42
TPSA53.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(diethylamino)-2-oxoethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8692632
4-(chloromethyl)-7-ethoxychromen-2-one
CID 71339287
2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9436663
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 9223088
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
7-methoxy-4-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]chromen-2-one
CID 9054180
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 7818890
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium?
The IUPAC name of (4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium (CID 8024114) is (4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium.
What is the SMILES notation for (4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium?
The canonical SMILES for (4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium is CCOc1ccc(C[NH+](C)Cc2cc(=O)oc3cc(OC)ccc23)cc1.
What is the InChIKey of (4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium?
The InChIKey is DAVMSRMWXNTGDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23NO4/c1-4-25-17-7-5-15(6-8-17)13-22(2)14-16-11-21(23)26-20-12-18(24-3)9-10-19(16)20/h5-12H,4,13-14H2,1-3H3/p+1.
What are the key properties of (4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium?
(4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium has a molecular weight of 354.43 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium is sourced from PubChem (CID 8024114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).