8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one

C23H27NO7 — CID 54691371

IUPAC8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one
SMILESCOCCN(CCOC)Cc1c(O)ccc2c(O)c(-c3ccc(OC)cc3)c(=O)oc12
InChIInChI=1S/C23H27NO7/c1-28-12-10-24(11-13-29-2)14-18-19(25)9-8-17-21(26)20(23(27)31-22(17)18)15-4-6-16(30-3)7-5-15/h4-9,25-26H,10-14H2,1-3H3
InChIKeyUIZDXCJJUYLLAS-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.97
Rot. Bonds10

About 8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one

8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one (PubChem CID 54691371) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is 8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one.

Molecular Properties

Compound Name8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one
PubChem CID54691371
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one
SMILESCOCCN(CCOC)Cc1c(O)ccc2c(O)c(-c3ccc(OC)cc3)c(=O)oc12
InChIInChI=1S/C23H27NO7/c1-28-12-10-24(11-13-29-2)14-18-19(25)9-8-17-21(26)20(23(27)31-22(17)18)15-4-6-16(30-3)7-5-15/h4-9,25-26H,10-14H2,1-3H3
InChIKeyUIZDXCJJUYLLAS-UHFFFAOYSA-N
XLogP2.97
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one?
The IUPAC name of 8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one (CID 54691371) is 8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one.
What is the SMILES notation for 8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one?
The canonical SMILES for 8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one is COCCN(CCOC)Cc1c(O)ccc2c(O)c(-c3ccc(OC)cc3)c(=O)oc12.
What is the InChIKey of 8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one?
The InChIKey is UIZDXCJJUYLLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7/c1-28-12-10-24(11-13-29-2)14-18-19(25)9-8-17-21(26)20(23(27)31-22(17)18)15-4-6-16(30-3)7-5-15/h4-9,25-26H,10-14H2,1-3H3.
What are the key properties of 8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one?
8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one has a molecular weight of 429.47 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one is sourced from PubChem (CID 54691371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).