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

C27H26N2O4 — CID 44664023

IUPAC4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate
SMILESCOc1ccccc1N1CC[NH+](Cc2cc(=O)oc3cc(-c4ccccc4)c([O-])cc23)CC1
InChIInChI=1S/C27H26N2O4/c1-32-25-10-6-5-9-23(25)29-13-11-28(12-14-29)18-20-15-27(31)33-26-17-21(24(30)16-22(20)26)19-7-3-2-4-8-19/h2-10,15-17,30H,11-14,18H2,1H3
InChIKeyREYOJBKNAKDQFQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.45
Rot. Bonds5

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

4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate (PubChem CID 44664023) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate.

Molecular Properties

Compound Name4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate
PubChem CID44664023
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate
SMILESCOc1ccccc1N1CC[NH+](Cc2cc(=O)oc3cc(-c4ccccc4)c([O-])cc23)CC1
InChIInChI=1S/C27H26N2O4/c1-32-25-10-6-5-9-23(25)29-13-11-28(12-14-29)18-20-15-27(31)33-26-17-21(24(30)16-22(20)26)19-7-3-2-4-8-19/h2-10,15-17,30H,11-14,18H2,1H3
InChIKeyREYOJBKNAKDQFQ-UHFFFAOYSA-N
XLogP2.45
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 7720500
6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate
CID 44665826
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate
CID 44664592
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate
CID 44666462
4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42234290
1-(2-methoxyphenyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium
CID 6928637
1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium
CID 6940058
6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 2078040
2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42185128
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-phenylchromen-2-one
CID 56971557
2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate
CID 7440633
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2653842

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate?
The IUPAC name of 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate (CID 44664023) is 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate.
What is the SMILES notation for 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate?
The canonical SMILES for 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate is COc1ccccc1N1CC[NH+](Cc2cc(=O)oc3cc(-c4ccccc4)c([O-])cc23)CC1.
What is the InChIKey of 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate?
The InChIKey is REYOJBKNAKDQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-32-25-10-6-5-9-23(25)29-13-11-28(12-14-29)18-20-15-27(31)33-26-17-21(24(30)16-22(20)26)19-7-3-2-4-8-19/h2-10,15-17,30H,11-14,18H2,1H3.
What are the key properties of 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate?
4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate has a molecular weight of 442.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate is sourced from PubChem (CID 44664023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).