[6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite

C30H32N2O12S — CID 167093444

IUPAC[6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite
SMILESCOc1cc2oc(C)c(C(=O)N3CCOCC3)c2cc1OCc1oc2cc(OC)c(OS(=O)O)cc2c1C(=O)N1CCOCC1
InChIInChI=1S/C30H32N2O12S/c1-17-27(29(33)31-4-8-39-9-5-31)18-12-24(22(37-2)14-20(18)42-17)41-16-26-28(30(34)32-6-10-40-11-7-32)19-13-25(44-45(35)36)23(38-3)15-21(19)43-26/h12-15H,4-11,16H2,1-3H3,(H,35,36)
InChIKeyQXJLWENMUOVPPI-UHFFFAOYSA-N
MW644.66 g/mol
LogP3.54
Rot. Bonds9

About [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite

[6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite (PubChem CID 167093444) has the molecular formula C30H32N2O12S and a molecular weight of 644.66 g/mol. Its IUPAC name is [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite.

Molecular Properties

Compound Name[6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite
PubChem CID167093444
Molecular FormulaC30H32N2O12S
Molecular Weight644.66 g/mol
Exact Mass644.17
IUPAC Name[6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite
SMILESCOc1cc2oc(C)c(C(=O)N3CCOCC3)c2cc1OCc1oc2cc(OC)c(OS(=O)O)cc2c1C(=O)N1CCOCC1
InChIInChI=1S/C30H32N2O12S/c1-17-27(29(33)31-4-8-39-9-5-31)18-12-24(22(37-2)14-20(18)42-17)41-16-26-28(30(34)32-6-10-40-11-7-32)19-13-25(44-45(35)36)23(38-3)15-21(19)43-26/h12-15H,4-11,16H2,1-3H3,(H,35,36)
InChIKeyQXJLWENMUOVPPI-UHFFFAOYSA-N
XLogP3.54
TPSA159.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.66
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite?
The IUPAC name of [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite (CID 167093444) is [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite.
What is the SMILES notation for [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite?
The canonical SMILES for [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite is COc1cc2oc(C)c(C(=O)N3CCOCC3)c2cc1OCc1oc2cc(OC)c(OS(=O)O)cc2c1C(=O)N1CCOCC1.
What is the InChIKey of [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite?
The InChIKey is QXJLWENMUOVPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O12S/c1-17-27(29(33)31-4-8-39-9-5-31)18-12-24(22(37-2)14-20(18)42-17)41-16-26-28(30(34)32-6-10-40-11-7-32)19-13-25(44-45(35)36)23(38-3)15-21(19)43-26/h12-15H,4-11,16H2,1-3H3,(H,35,36).
What are the key properties of [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite?
[6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite has a molecular weight of 644.66 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite is sourced from PubChem (CID 167093444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).