2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium

C24H24NO4+ — CID 9256464

IUPAC2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
SMILESCOc1ccc(CC[NH2+]Cc2cc(=O)oc3ccc4ccccc4c23)cc1OC
InChIInChI=1S/C24H23NO4/c1-27-20-9-7-16(13-22(20)28-2)11-12-25-15-18-14-23(26)29-21-10-8-17-5-3-4-6-19(17)24(18)21/h3-10,13-14,25H,11-12,15H2,1-2H3/p+1
InChIKeyPCJXNRAQFUPILU-UHFFFAOYSA-O
MW390.46 g/mol
LogP3.27
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium

2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium (PubChem CID 9256464) has the molecular formula C24H24NO4+ and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
PubChem CID9256464
Molecular FormulaC24H24NO4+
Molecular Weight390.46 g/mol
Exact Mass390.17
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
SMILESCOc1ccc(CC[NH2+]Cc2cc(=O)oc3ccc4ccccc4c23)cc1OC
InChIInChI=1S/C24H23NO4/c1-27-20-9-7-16(13-22(20)28-2)11-12-25-15-18-14-23(26)29-21-10-8-17-5-3-4-6-19(17)24(18)21/h3-10,13-14,25H,11-12,15H2,1-2H3/p+1
InChIKeyPCJXNRAQFUPILU-UHFFFAOYSA-O
XLogP3.27
TPSA65.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9258156
1-[(2-methoxyphenoxy)methyl]benzo[f]chromen-3-one
CID 7834384
(3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 4312941
[2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8772091
[(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium
CID 9263009
(3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium
CID 9265625
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium
CID 9256692
2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9265900
3-(3,4-dimethoxyphenyl)-2-methoxybenzo[f]chromen-1-one
CID 73346146
(7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium
CID 9256303
[(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8919746

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium (CID 9256464) is 2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium is COc1ccc(CC[NH2+]Cc2cc(=O)oc3ccc4ccccc4c23)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The InChIKey is PCJXNRAQFUPILU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23NO4/c1-27-20-9-7-16(13-22(20)28-2)11-12-25-15-18-14-23(26)29-21-10-8-17-5-3-4-6-19(17)24(18)21/h3-10,13-14,25H,11-12,15H2,1-2H3/p+1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium has a molecular weight of 390.46 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium is sourced from PubChem (CID 9256464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).