6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride

C21H23Cl3N2O3 — CID 44664206

IUPAC6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride
SMILESCOc1ccccc1[NH+]1CC[NH+](Cc2cc(=O)oc3ccc(Cl)cc23)CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H21ClN2O3.2ClH/c1-26-20-5-3-2-4-18(20)24-10-8-23(9-11-24)14-15-12-21(25)27-19-7-6-16(22)13-17(15)19;;/h2-7,12-13H,8-11,14H2,1H3;2*1H
InChIKeyKMDCONCHZUMYIJ-UHFFFAOYSA-N
MW457.79 g/mol
LogP-4.92
Rot. Bonds4

About 6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride

6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride (PubChem CID 44664206) has the molecular formula C21H23Cl3N2O3 and a molecular weight of 457.79 g/mol. Its IUPAC name is 6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride.

Molecular Properties

Compound Name6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride
PubChem CID44664206
Molecular FormulaC21H23Cl3N2O3
Molecular Weight457.79 g/mol
Exact Mass456.08
IUPAC Name6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride
SMILESCOc1ccccc1[NH+]1CC[NH+](Cc2cc(=O)oc3ccc(Cl)cc23)CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H21ClN2O3.2ClH/c1-26-20-5-3-2-4-18(20)24-10-8-23(9-11-24)14-15-12-21(25)27-19-7-6-16(22)13-17(15)19;;/h2-7,12-13H,8-11,14H2,1H3;2*1H
InChIKeyKMDCONCHZUMYIJ-UHFFFAOYSA-N
XLogP-4.92
TPSA48.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.79
LogP ≤ 5-4.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate
CID 44664023
7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one
CID 9436273
4-(bromomethyl)-6-chlorochromen-2-one
CID 12936141
1-[(4-chlorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6941527
4-[(2,4-dichlorophenoxy)methyl]-6-methoxychromen-2-one
CID 25154800
6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 7720500
4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one
CID 7645882
1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6981648
4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride
CID 110183550
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate
CID 44666462
1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8901538
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 1398579

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride?
The IUPAC name of 6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride (CID 44664206) is 6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride.
What is the SMILES notation for 6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride?
The canonical SMILES for 6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride is COc1ccccc1[NH+]1CC[NH+](Cc2cc(=O)oc3ccc(Cl)cc23)CC1.[Cl-].[Cl-].
What is the InChIKey of 6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride?
The InChIKey is KMDCONCHZUMYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3.2ClH/c1-26-20-5-3-2-4-18(20)24-10-8-23(9-11-24)14-15-12-21(25)27-19-7-6-16(22)13-17(15)19;;/h2-7,12-13H,8-11,14H2,1H3;2*1H.
What are the key properties of 6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride?
6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride has a molecular weight of 457.79 g/mol, XLogP of -4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride is sourced from PubChem (CID 44664206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).