8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate

C27H29NO5 — CID 44665786

IUPAC8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate
SMILESCC(C)C[NH+](Cc1c([O-])ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12)CC(C)C
InChIInChI=1S/C27H29NO5/c1-16(2)13-28(14-17(3)4)15-22-23(29)10-9-19-20(12-25(30)33-26(19)22)21-11-18-7-5-6-8-24(18)32-27(21)31/h5-12,16-17,29H,13-15H2,1-4H3
InChIKeyFOYMDGCVLKGUMB-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.34
Rot. Bonds7

About 8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate

8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate (PubChem CID 44665786) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate.

Molecular Properties

Compound Name8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate
PubChem CID44665786
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate
SMILESCC(C)C[NH+](Cc1c([O-])ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12)CC(C)C
InChIInChI=1S/C27H29NO5/c1-16(2)13-28(14-17(3)4)15-22-23(29)10-9-19-20(12-25(30)33-26(19)22)21-11-18-7-5-6-8-24(18)32-27(21)31/h5-12,16-17,29H,13-15H2,1-4H3
InChIKeyFOYMDGCVLKGUMB-UHFFFAOYSA-N
XLogP3.34
TPSA87.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate
CID 44663915
8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one
CID 40892755
4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate
CID 44666457
8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one
CID 118028475
4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate
CID 3452918
8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate
CID 44664474
8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate
CID 3948168
8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate
CID 44665001
[2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl] 2,2-dimethylpropanoate
CID 7198205
3-(2-hydroxyphenyl)chromen-2-one
CID 819892
3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one
CID 14978368
3-phenylchromen-2-one;hydrochloride
CID 141206894

Frequently Asked Questions

What is the IUPAC name of 8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate?
The IUPAC name of 8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate (CID 44665786) is 8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate.
What is the SMILES notation for 8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate?
The canonical SMILES for 8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate is CC(C)C[NH+](Cc1c([O-])ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12)CC(C)C.
What is the InChIKey of 8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate?
The InChIKey is FOYMDGCVLKGUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-16(2)13-28(14-17(3)4)15-22-23(29)10-9-19-20(12-25(30)33-26(19)22)21-11-18-7-5-6-8-24(18)32-27(21)31/h5-12,16-17,29H,13-15H2,1-4H3.
What are the key properties of 8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate?
8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate has a molecular weight of 447.53 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate is sourced from PubChem (CID 44665786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).