[2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone

C21H23NO5 — CID 129245002

IUPAC[2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone
SMILESCOC(C)(OC)c1oc2cc3ccccc3cc2c1C(=O)N1CCOCC1
InChIInChI=1S/C21H23NO5/c1-21(24-2,25-3)19-18(20(23)22-8-10-26-11-9-22)16-12-14-6-4-5-7-15(14)13-17(16)27-19/h4-7,12-13H,8-11H2,1-3H3
InChIKeyXQSAFWHGJGSTJY-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.52
Rot. Bonds4

About [2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone

[2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone (PubChem CID 129245002) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone
PubChem CID129245002
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone
SMILESCOC(C)(OC)c1oc2cc3ccccc3cc2c1C(=O)N1CCOCC1
InChIInChI=1S/C21H23NO5/c1-21(24-2,25-3)19-18(20(23)22-8-10-26-11-9-22)16-12-14-6-4-5-7-15(14)13-17(16)27-19/h4-7,12-13H,8-11H2,1-3H3
InChIKeyXQSAFWHGJGSTJY-UHFFFAOYSA-N
XLogP3.52
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-morpholin-4-ylbenzo[g]chromen-2-one
CID 11346540
(2-methoxy-6-methylphenyl)-morpholin-4-ylmethanone
CID 131909764
[3-(methoxymethyl)-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 18105358
(2-fluoro-6-methoxyphenyl)-morpholin-4-ylmethanone
CID 65432492
4-tert-butyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]benzenesulfonamide
CID 24574556
(2-hydroxy-6-methylphenyl)-morpholin-4-ylmethanone
CID 162422305
[4-(4-methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 3530238
(2,6-difluorophenyl)-morpholin-4-ylmethanone
CID 532216
(1-methoxy-4-methylisoquinolin-3-yl)-morpholin-4-ylmethanone
CID 13230089
(2-methylquinolin-3-yl)-morpholin-4-ylmethanone
CID 110489563
1H-indol-2-yl(morpholin-4-yl)methanone
CID 825286
(3-methyl-2-phenylquinolin-4-yl)-morpholin-4-ylmethanone
CID 868745

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone (CID 129245002) is [2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone is COC(C)(OC)c1oc2cc3ccccc3cc2c1C(=O)N1CCOCC1.
What is the InChIKey of [2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone?
The InChIKey is XQSAFWHGJGSTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-21(24-2,25-3)19-18(20(23)22-8-10-26-11-9-22)16-12-14-6-4-5-7-15(14)13-17(16)27-19/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of [2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone?
[2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone has a molecular weight of 369.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 129245002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).