2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate

C24H34NO7+ — CID 70575298

IUPAC2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate
SMILESCOc1ccc(C2Oc3c(OC)cc(C(=O)OCC[N+](C)(C)C)cc3C2C)cc1OC.O
InChIInChI=1S/C24H32NO6.H2O/c1-15-18-12-17(24(26)30-11-10-25(2,3)4)14-21(29-7)23(18)31-22(15)16-8-9-19(27-5)20(13-16)28-6;/h8-9,12-15,22H,10-11H2,1-7H3;1H2/q+1;
InChIKeyILPUTHDLWKVJCB-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.99
Rot. Bonds8

About 2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate

2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate (PubChem CID 70575298) has the molecular formula C24H34NO7+ and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate
PubChem CID70575298
Molecular FormulaC24H34NO7+
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate
SMILESCOc1ccc(C2Oc3c(OC)cc(C(=O)OCC[N+](C)(C)C)cc3C2C)cc1OC.O
InChIInChI=1S/C24H32NO6.H2O/c1-15-18-12-17(24(26)30-11-10-25(2,3)4)14-21(29-7)23(18)31-22(15)16-8-9-19(27-5)20(13-16)28-6;/h8-9,12-15,22H,10-11H2,1-7H3;1H2/q+1;
InChIKeyILPUTHDLWKVJCB-UHFFFAOYSA-N
XLogP2.99
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate (CID 70575298) is 2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate is COc1ccc(C2Oc3c(OC)cc(C(=O)OCC[N+](C)(C)C)cc3C2C)cc1OC.O.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate?
The InChIKey is ILPUTHDLWKVJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32NO6.H2O/c1-15-18-12-17(24(26)30-11-10-25(2,3)4)14-21(29-7)23(18)31-22(15)16-8-9-19(27-5)20(13-16)28-6;/h8-9,12-15,22H,10-11H2,1-7H3;1H2/q+1;.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate?
2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate has a molecular weight of 448.54 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate is sourced from PubChem (CID 70575298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).