1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid

C22H30F2N2O8S2 — CID 87623450

IUPAC1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Fc1cc(F)cc(COC2COc3ccccc3C2N2CCNCC2)c1
InChIInChI=1S/C20H22F2N2O2.2CH4O3S/c21-15-9-14(10-16(22)11-15)12-25-19-13-26-18-4-2-1-3-17(18)20(19)24-7-5-23-6-8-24;2*1-5(2,3)4/h1-4,9-11,19-20,23H,5-8,12-13H2;2*1H3,(H,2,3,4)
InChIKeyVIMOWUMPQASAEW-UHFFFAOYSA-N
MW552.62 g/mol
LogP1.90
Rot. Bonds4

About 1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid

1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid (PubChem CID 87623450) has the molecular formula C22H30F2N2O8S2 and a molecular weight of 552.62 g/mol. Its IUPAC name is 1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid.

Molecular Properties

Compound Name1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid
PubChem CID87623450
Molecular FormulaC22H30F2N2O8S2
Molecular Weight552.62 g/mol
Exact Mass552.14
IUPAC Name1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Fc1cc(F)cc(COC2COc3ccccc3C2N2CCNCC2)c1
InChIInChI=1S/C20H22F2N2O2.2CH4O3S/c21-15-9-14(10-16(22)11-15)12-25-19-13-26-18-4-2-1-3-17(18)20(19)24-7-5-23-6-8-24;2*1-5(2,3)4/h1-4,9-11,19-20,23H,5-8,12-13H2;2*1H3,(H,2,3,4)
InChIKeyVIMOWUMPQASAEW-UHFFFAOYSA-N
XLogP1.90
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid?
The IUPAC name of 1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid (CID 87623450) is 1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid.
What is the SMILES notation for 1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid?
The canonical SMILES for 1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.Fc1cc(F)cc(COC2COc3ccccc3C2N2CCNCC2)c1.
What is the InChIKey of 1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid?
The InChIKey is VIMOWUMPQASAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O2.2CH4O3S/c21-15-9-14(10-16(22)11-15)12-25-19-13-26-18-4-2-1-3-17(18)20(19)24-7-5-23-6-8-24;2*1-5(2,3)4/h1-4,9-11,19-20,23H,5-8,12-13H2;2*1H3,(H,2,3,4).
What are the key properties of 1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid?
1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid has a molecular weight of 552.62 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid is sourced from PubChem (CID 87623450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).