3-(1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one

C21H21NO5 — CID 1181832

IUPAC3-(1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one
SMILESCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c(CN(C)C)c1O
InChIInChI=1S/C21H21NO5/c1-4-12-7-14-20(24)16(13-5-6-17-18(8-13)27-11-26-17)10-25-21(14)15(19(12)23)9-22(2)3/h5-8,10,23H,4,9,11H2,1-3H3
InChIKeyGYQXMQJFFWCMNS-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.52
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one

3-(1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one (PubChem CID 1181832) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one
PubChem CID1181832
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one
SMILESCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c(CN(C)C)c1O
InChIInChI=1S/C21H21NO5/c1-4-12-7-14-20(24)16(13-5-6-17-18(8-13)27-11-26-17)10-25-21(14)15(19(12)23)9-22(2)3/h5-8,10,23H,4,9,11H2,1-3H3
InChIKeyGYQXMQJFFWCMNS-UHFFFAOYSA-N
XLogP3.52
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one (CID 1181832) is 3-(1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one is CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c(CN(C)C)c1O.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one?
The InChIKey is GYQXMQJFFWCMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-4-12-7-14-20(24)16(13-5-6-17-18(8-13)27-11-26-17)10-25-21(14)15(19(12)23)9-22(2)3/h5-8,10,23H,4,9,11H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one?
3-(1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one has a molecular weight of 367.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one is sourced from PubChem (CID 1181832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).