6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate

C23H26N2O4 — CID 44665826

IUPAC6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate
SMILESCCc1cc2c(C[NH+]3CCN(c4ccc(OC)cc4)CC3)cc(=O)oc2cc1[O-]
InChIInChI=1S/C23H26N2O4/c1-3-16-12-20-17(13-23(27)29-22(20)14-21(16)26)15-24-8-10-25(11-9-24)18-4-6-19(28-2)7-5-18/h4-7,12-14,26H,3,8-11,15H2,1-2H3
InChIKeyOMMKLWMWENJQGN-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.34
Rot. Bonds5

About 6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate

6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate (PubChem CID 44665826) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate.

Molecular Properties

Compound Name6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate
PubChem CID44665826
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate
SMILESCCc1cc2c(C[NH+]3CCN(c4ccc(OC)cc4)CC3)cc(=O)oc2cc1[O-]
InChIInChI=1S/C23H26N2O4/c1-3-16-12-20-17(13-23(27)29-22(20)14-21(16)26)15-24-8-10-25(11-9-24)18-4-6-19(28-2)7-5-18/h4-7,12-14,26H,3,8-11,15H2,1-2H3
InChIKeyOMMKLWMWENJQGN-UHFFFAOYSA-N
XLogP1.34
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2460329
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2655455
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate
CID 44664592
6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 7720500
4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate
CID 44664023
4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate
CID 44663705
6-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 6485174
7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one
CID 9288237
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylchromen-2-one
CID 44561858
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate
CID 44666462
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3394509

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate?
The IUPAC name of 6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate (CID 44665826) is 6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate.
What is the SMILES notation for 6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate?
The canonical SMILES for 6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate is CCc1cc2c(C[NH+]3CCN(c4ccc(OC)cc4)CC3)cc(=O)oc2cc1[O-].
What is the InChIKey of 6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate?
The InChIKey is OMMKLWMWENJQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-3-16-12-20-17(13-23(27)29-22(20)14-21(16)26)15-24-8-10-25(11-9-24)18-4-6-19(28-2)7-5-18/h4-7,12-14,26H,3,8-11,15H2,1-2H3.
What are the key properties of 6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate?
6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate has a molecular weight of 394.47 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate is sourced from PubChem (CID 44665826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).