8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate

C24H27NO5 — CID 1399766

IUPAC8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
SMILESCOc1ccc(Oc2c(C)oc3c(C[NH+]4CCCCCC4)c([O-])ccc3c2=O)cc1
InChIInChI=1S/C24H27NO5/c1-16-23(30-18-9-7-17(28-2)8-10-18)22(27)19-11-12-21(26)20(24(19)29-16)15-25-13-5-3-4-6-14-25/h7-12,26H,3-6,13-15H2,1-2H3
InChIKeyXXSZKTRVOOQBIE-UHFFFAOYSA-N
MW409.48 g/mol
LogP2.93
Rot. Bonds5

About 8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate

8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate (PubChem CID 1399766) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate.

Molecular Properties

Compound Name8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
PubChem CID1399766
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
SMILESCOc1ccc(Oc2c(C)oc3c(C[NH+]4CCCCCC4)c([O-])ccc3c2=O)cc1
InChIInChI=1S/C24H27NO5/c1-16-23(30-18-9-7-17(28-2)8-10-18)22(27)19-11-12-21(26)20(24(19)29-16)15-25-13-5-3-4-6-14-25/h7-12,26H,3-6,13-15H2,1-2H3
InChIKeyXXSZKTRVOOQBIE-UHFFFAOYSA-N
XLogP2.93
TPSA76.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate with MolForge

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Related Compounds

7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942
3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 44666475
3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666199
methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate
CID 7562300
3-(2-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 1399335
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 7540382
4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666775
8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
CID 1415029
[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl-dimethylazanium
CID 7523443
2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 1426460
3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate
CID 44667752
9-cyclopropyl-3-(4-methoxyphenoxy)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 25282434

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate?
The IUPAC name of 8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate (CID 1399766) is 8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate.
What is the SMILES notation for 8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate?
The canonical SMILES for 8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate is COc1ccc(Oc2c(C)oc3c(C[NH+]4CCCCCC4)c([O-])ccc3c2=O)cc1.
What is the InChIKey of 8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate?
The InChIKey is XXSZKTRVOOQBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-16-23(30-18-9-7-17(28-2)8-10-18)22(27)19-11-12-21(26)20(24(19)29-16)15-25-13-5-3-4-6-14-25/h7-12,26H,3-6,13-15H2,1-2H3.
What are the key properties of 8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate?
8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate has a molecular weight of 409.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate is sourced from PubChem (CID 1399766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).