8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one

C24H27NO7 — CID 6236047

IUPAC8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
SMILESCOCCN(CCOC)Cc1c(O)ccc2cc(-c3ccc4c(c3)OCCO4)c(=O)oc12
InChIInChI=1S/C24H27NO7/c1-28-9-7-25(8-10-29-2)15-19-20(26)5-3-17-13-18(24(27)32-23(17)19)16-4-6-21-22(14-16)31-12-11-30-21/h3-6,13-14,26H,7-12,15H2,1-2H3
InChIKeyWVJGVQZBDCUVLR-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.03
Rot. Bonds9

About 8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one

8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one (PubChem CID 6236047) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is 8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one.

Molecular Properties

Compound Name8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
PubChem CID6236047
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
SMILESCOCCN(CCOC)Cc1c(O)ccc2cc(-c3ccc4c(c3)OCCO4)c(=O)oc12
InChIInChI=1S/C24H27NO7/c1-28-9-7-25(8-10-29-2)15-19-20(26)5-3-17-13-18(24(27)32-23(17)19)16-4-6-21-22(14-16)31-12-11-30-21/h3-6,13-14,26H,7-12,15H2,1-2H3
InChIKeyWVJGVQZBDCUVLR-UHFFFAOYSA-N
XLogP3.03
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6221763
8-(azepan-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6217143
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one
CID 6236023
8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one
CID 6235858
8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one
CID 54691371
3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one
CID 6217414
8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride
CID 163331027
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride
CID 45371422
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 6983795
16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one
CID 101389724
3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one
CID 136753014
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one
CID 7204977

Frequently Asked Questions

What is the IUPAC name of 8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one?
The IUPAC name of 8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one (CID 6236047) is 8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one.
What is the SMILES notation for 8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one?
The canonical SMILES for 8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one is COCCN(CCOC)Cc1c(O)ccc2cc(-c3ccc4c(c3)OCCO4)c(=O)oc12.
What is the InChIKey of 8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one?
The InChIKey is WVJGVQZBDCUVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO7/c1-28-9-7-25(8-10-29-2)15-19-20(26)5-3-17-13-18(24(27)32-23(17)19)16-4-6-21-22(14-16)31-12-11-30-21/h3-6,13-14,26H,7-12,15H2,1-2H3.
What are the key properties of 8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one?
8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one has a molecular weight of 441.48 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one is sourced from PubChem (CID 6236047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).