2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride

C24H30ClFN2O4 — CID 110182447

IUPAC2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride
SMILESCOc1cc2c(c(OC)c1OC)CCC(C[NH+]1CCN(c3ccc(F)cc3)CC1)C2=O.[Cl-]
InChIInChI=1S/C24H29FN2O4.ClH/c1-29-21-14-20-19(23(30-2)24(21)31-3)9-4-16(22(20)28)15-26-10-12-27(13-11-26)18-7-5-17(25)6-8-18;/h5-8,14,16H,4,9-13,15H2,1-3H3;1H
InChIKeyGGJZLLXNQQAEIJ-UHFFFAOYSA-N
MW464.97 g/mol
LogP-0.99
Rot. Bonds6

About 2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride

2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride (PubChem CID 110182447) has the molecular formula C24H30ClFN2O4 and a molecular weight of 464.97 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride
PubChem CID110182447
Molecular FormulaC24H30ClFN2O4
Molecular Weight464.97 g/mol
Exact Mass464.19
IUPAC Name2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride
SMILESCOc1cc2c(c(OC)c1OC)CCC(C[NH+]1CCN(c3ccc(F)cc3)CC1)C2=O.[Cl-]
InChIInChI=1S/C24H29FN2O4.ClH/c1-29-21-14-20-19(23(30-2)24(21)31-3)9-4-16(22(20)28)15-26-10-12-27(13-11-26)18-7-5-17(25)6-8-18;/h5-8,14,16H,4,9-13,15H2,1-3H3;1H
InChIKeyGGJZLLXNQQAEIJ-UHFFFAOYSA-N
XLogP-0.99
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride?
The IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride (CID 110182447) is 2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride?
The canonical SMILES for 2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride is COc1cc2c(c(OC)c1OC)CCC(C[NH+]1CCN(c3ccc(F)cc3)CC1)C2=O.[Cl-].
What is the InChIKey of 2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride?
The InChIKey is GGJZLLXNQQAEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4.ClH/c1-29-21-14-20-19(23(30-2)24(21)31-3)9-4-16(22(20)28)15-26-10-12-27(13-11-26)18-7-5-17(25)6-8-18;/h5-8,14,16H,4,9-13,15H2,1-3H3;1H.
What are the key properties of 2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride?
2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride has a molecular weight of 464.97 g/mol, XLogP of -0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride is sourced from PubChem (CID 110182447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).