dibutyl-[2-[[3-(4-fluorophenyl)-4-oxochromen-2-yl]amino]-2-oxoethyl]azanium

C25H30FN2O3+ — CID 7463114

IUPACdibutyl-[2-[[3-(4-fluorophenyl)-4-oxochromen-2-yl]amino]-2-oxoethyl]azanium
SMILESCCCC[NH+](CCCC)CC(=O)Nc1oc2ccccc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O3/c1-3-5-15-28(16-6-4-2)17-22(29)27-25-23(18-11-13-19(26)14-12-18)24(30)20-9-7-8-10-21(20)31-25/h7-14H,3-6,15-17H2,1-2H3,(H,27,29)/p+1
InChIKeyXKYKKTDPUUKGSR-UHFFFAOYSA-O
MW425.52 g/mol
LogP4.02
Rot. Bonds10

About dibutyl-[2-[[3-(4-fluorophenyl)-4-oxochromen-2-yl]amino]-2-oxoethyl]azanium

dibutyl-[2-[[3-(4-fluorophenyl)-4-oxochromen-2-yl]amino]-2-oxoethyl]azanium (PubChem CID 7463114) has the molecular formula C25H30FN2O3+ and a molecular weight of 425.52 g/mol. Its IUPAC name is dibutyl-[2-[[3-(4-fluorophenyl)-4-oxochromen-2-yl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Namedibutyl-[2-[[3-(4-fluorophenyl)-4-oxochromen-2-yl]amino]-2-oxoethyl]azanium
PubChem CID7463114
Molecular FormulaC25H30FN2O3+
Molecular Weight425.52 g/mol
Exact Mass425.22
IUPAC Namedibutyl-[2-[[3-(4-fluorophenyl)-4-oxochromen-2-yl]amino]-2-oxoethyl]azanium
SMILESCCCC[NH+](CCCC)CC(=O)Nc1oc2ccccc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O3/c1-3-5-15-28(16-6-4-2)17-22(29)27-25-23(18-11-13-19(26)14-12-18)24(30)20-9-7-8-10-21(20)31-25/h7-14H,3-6,15-17H2,1-2H3,(H,27,29)/p+1
InChIKeyXKYKKTDPUUKGSR-UHFFFAOYSA-O
XLogP4.02
TPSA63.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[3-(4-fluorophenyl)-4-oxochromen-2-yl]acetamide
CID 7463394
4-fluoro-N-[3-(4-methoxyphenyl)-4-oxochromen-2-yl]benzamide
CID 7678084
2-ethyl-3-(4-fluorophenyl)chromen-4-one
CID 53234762
N-[3-(4-bromophenyl)-4-oxochromen-2-yl]benzamide
CID 4900984
N-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide
CID 4870395
2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one
CID 53234761
N-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide
CID 7693526
ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-oxo-2-(4-phenylanilino)ethyl]azanium
CID 9465124
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
CID 9039158
4-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde
CID 167313341
3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324902
diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium
CID 2018019

Frequently Asked Questions

What is the IUPAC name of dibutyl-[2-[[3-(4-fluorophenyl)-4-oxochromen-2-yl]amino]-2-oxoethyl]azanium?
The IUPAC name of dibutyl-[2-[[3-(4-fluorophenyl)-4-oxochromen-2-yl]amino]-2-oxoethyl]azanium (CID 7463114) is dibutyl-[2-[[3-(4-fluorophenyl)-4-oxochromen-2-yl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for dibutyl-[2-[[3-(4-fluorophenyl)-4-oxochromen-2-yl]amino]-2-oxoethyl]azanium?
The canonical SMILES for dibutyl-[2-[[3-(4-fluorophenyl)-4-oxochromen-2-yl]amino]-2-oxoethyl]azanium is CCCC[NH+](CCCC)CC(=O)Nc1oc2ccccc2c(=O)c1-c1ccc(F)cc1.
What is the InChIKey of dibutyl-[2-[[3-(4-fluorophenyl)-4-oxochromen-2-yl]amino]-2-oxoethyl]azanium?
The InChIKey is XKYKKTDPUUKGSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29FN2O3/c1-3-5-15-28(16-6-4-2)17-22(29)27-25-23(18-11-13-19(26)14-12-18)24(30)20-9-7-8-10-21(20)31-25/h7-14H,3-6,15-17H2,1-2H3,(H,27,29)/p+1.
What are the key properties of dibutyl-[2-[[3-(4-fluorophenyl)-4-oxochromen-2-yl]amino]-2-oxoethyl]azanium?
dibutyl-[2-[[3-(4-fluorophenyl)-4-oxochromen-2-yl]amino]-2-oxoethyl]azanium has a molecular weight of 425.52 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[2-[[3-(4-fluorophenyl)-4-oxochromen-2-yl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 7463114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).