8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one

C25H30NO4+ — CID 7540382

IUPAC8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one
SMILESCc1cc(C)cc(Oc2c(C)oc3c(C[NH+]4CCCCCC4)c(O)ccc3c2=O)c1
InChIInChI=1S/C25H29NO4/c1-16-12-17(2)14-19(13-16)30-24-18(3)29-25-20(23(24)28)8-9-22(27)21(25)15-26-10-6-4-5-7-11-26/h8-9,12-14,27H,4-7,10-11,15H2,1-3H3/p+1
InChIKeyGHCQANLUGHWYGZ-UHFFFAOYSA-O
MW408.52 g/mol
LogP4.18
Rot. Bonds4

About 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one

8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one (PubChem CID 7540382) has the molecular formula C25H30NO4+ and a molecular weight of 408.52 g/mol. Its IUPAC name is 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one.

Molecular Properties

Compound Name8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one
PubChem CID7540382
Molecular FormulaC25H30NO4+
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one
SMILESCc1cc(C)cc(Oc2c(C)oc3c(C[NH+]4CCCCCC4)c(O)ccc3c2=O)c1
InChIInChI=1S/C25H29NO4/c1-16-12-17(2)14-19(13-16)30-24-18(3)29-25-20(23(24)28)8-9-22(27)21(25)15-26-10-6-4-5-7-11-26/h8-9,12-14,27H,4-7,10-11,15H2,1-3H3/p+1
InChIKeyGHCQANLUGHWYGZ-UHFFFAOYSA-O
XLogP4.18
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 6277023
methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate
CID 7562300
8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
CID 1399766
3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
CID 6242785
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
CID 6988249
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918
3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
CID 7523606
7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 6972968
[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl-dimethylazanium
CID 7523443
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7094340
3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7574521

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one?
The IUPAC name of 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one (CID 7540382) is 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one.
What is the SMILES notation for 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one?
The canonical SMILES for 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one is Cc1cc(C)cc(Oc2c(C)oc3c(C[NH+]4CCCCCC4)c(O)ccc3c2=O)c1.
What is the InChIKey of 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one?
The InChIKey is GHCQANLUGHWYGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29NO4/c1-16-12-17(2)14-19(13-16)30-24-18(3)29-25-20(23(24)28)8-9-22(27)21(25)15-26-10-6-4-5-7-11-26/h8-9,12-14,27H,4-7,10-11,15H2,1-3H3/p+1.
What are the key properties of 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one?
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one has a molecular weight of 408.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one is sourced from PubChem (CID 7540382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).