7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one

C24H29FN2O3+2 — CID 9436273

IUPAC7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one
SMILESCCc1ccc2c(C[NH+]3CC[NH+](Cc4cc(F)ccc4OC)CC3)cc(=O)oc2c1
InChIInChI=1S/C24H27FN2O3/c1-3-17-4-6-21-18(14-24(28)30-23(21)12-17)15-26-8-10-27(11-9-26)16-19-13-20(25)5-7-22(19)29-2/h4-7,12-14H,3,8-11,15-16H2,1-2H3/p+2
InChIKeyGEWAJSOQSCTXQG-UHFFFAOYSA-P
MW412.51 g/mol
LogP0.99
Rot. Bonds6

About 7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one

7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one (PubChem CID 9436273) has the molecular formula C24H29FN2O3+2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one
PubChem CID9436273
Molecular FormulaC24H29FN2O3+2
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one
SMILESCCc1ccc2c(C[NH+]3CC[NH+](Cc4cc(F)ccc4OC)CC3)cc(=O)oc2c1
InChIInChI=1S/C24H27FN2O3/c1-3-17-4-6-21-18(14-24(28)30-23(21)12-17)15-26-8-10-27(11-9-26)16-19-13-20(25)5-7-22(19)29-2/h4-7,12-14H,3,8-11,15-16H2,1-2H3/p+2
InChIKeyGEWAJSOQSCTXQG-UHFFFAOYSA-P
XLogP0.99
TPSA48.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one with MolForge

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Related Compounds

7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-2-one
CID 9436274
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-ethylchromen-2-one
CID 2101655
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
CID 8833090
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615722
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 4741913
4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
CID 2461079
4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one
CID 9346684
4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
CID 7757377
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one (CID 9436273) is 7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one is CCc1ccc2c(C[NH+]3CC[NH+](Cc4cc(F)ccc4OC)CC3)cc(=O)oc2c1.
What is the InChIKey of 7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one?
The InChIKey is GEWAJSOQSCTXQG-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H27FN2O3/c1-3-17-4-6-21-18(14-24(28)30-23(21)12-17)15-26-8-10-27(11-9-26)16-19-13-20(25)5-7-22(19)29-2/h4-7,12-14H,3,8-11,15-16H2,1-2H3/p+2.
What are the key properties of 7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one?
7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one has a molecular weight of 412.51 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 9436273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).