6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one

C25H27NO4 — CID 164969075

IUPAC6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one
SMILESCc1ccc(-c2coc3c4c(c(CCN(C)C)c(O)c3c2=O)OC(C)(C)C=C4)cc1
InChIInChI=1S/C25H27NO4/c1-15-6-8-16(9-7-15)19-14-29-24-18-10-12-25(2,3)30-23(18)17(11-13-26(4)5)21(27)20(24)22(19)28/h6-10,12,14,27H,11,13H2,1-5H3
InChIKeyIGEJYZGEYWMYNN-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.76
Rot. Bonds4

About 6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one

6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one (PubChem CID 164969075) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one
PubChem CID164969075
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one
SMILESCc1ccc(-c2coc3c4c(c(CCN(C)C)c(O)c3c2=O)OC(C)(C)C=C4)cc1
InChIInChI=1S/C25H27NO4/c1-15-6-8-16(9-7-15)19-14-29-24-18-10-12-25(2,3)30-23(18)17(11-13-26(4)5)21(27)20(24)22(19)28/h6-10,12,14,27H,11,13H2,1-5H3
InChIKeyIGEJYZGEYWMYNN-UHFFFAOYSA-N
XLogP4.76
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one?
The IUPAC name of 6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one (CID 164969075) is 6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one.
What is the SMILES notation for 6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one?
The canonical SMILES for 6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one is Cc1ccc(-c2coc3c4c(c(CCN(C)C)c(O)c3c2=O)OC(C)(C)C=C4)cc1.
What is the InChIKey of 6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one?
The InChIKey is IGEJYZGEYWMYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-15-6-8-16(9-7-15)19-14-29-24-18-10-12-25(2,3)30-23(18)17(11-13-26(4)5)21(27)20(24)22(19)28/h6-10,12,14,27H,11,13H2,1-5H3.
What are the key properties of 6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one?
6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one has a molecular weight of 405.49 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one is sourced from PubChem (CID 164969075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).