4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid

C20H23FN2O6 — CID 2838108

IUPAC4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid
SMILESCOc1cc(CN2CCN(c3ccc(F)cc3)CC2)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C18H21FN2O2.C2H2O4/c1-23-18-12-14(2-7-17(18)22)13-20-8-10-21(11-9-20)16-5-3-15(19)4-6-16;3-1(4)2(5)6/h2-7,12,22H,8-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyJAKBOOQFVUKIQE-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.02
Rot. Bonds4

About 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid

4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid (PubChem CID 2838108) has the molecular formula C20H23FN2O6 and a molecular weight of 406.41 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid
PubChem CID2838108
Molecular FormulaC20H23FN2O6
Molecular Weight406.41 g/mol
Exact Mass406.15
IUPAC Name4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid
SMILESCOc1cc(CN2CCN(c3ccc(F)cc3)CC2)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C18H21FN2O2.C2H2O4/c1-23-18-12-14(2-7-17(18)22)13-20-8-10-21(11-9-20)16-5-3-15(19)4-6-16;3-1(4)2(5)6/h2-7,12,22H,8-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyJAKBOOQFVUKIQE-UHFFFAOYSA-N
XLogP2.02
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65054045
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65062599
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
4-[[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methyl]-2-methoxyphenol
CID 95719824
2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82982082
1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8704243
bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride
CID 23618065
4-fluoro-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-N-phenylbenzenesulfonamide
CID 46055350
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenol
CID 82974482

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid?
The IUPAC name of 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid (CID 2838108) is 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid?
The canonical SMILES for 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid is COc1cc(CN2CCN(c3ccc(F)cc3)CC2)ccc1O.O=C(O)C(=O)O.
What is the InChIKey of 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid?
The InChIKey is JAKBOOQFVUKIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2.C2H2O4/c1-23-18-12-14(2-7-17(18)22)13-20-8-10-21(11-9-20)16-5-3-15(19)4-6-16;3-1(4)2(5)6/h2-7,12,22H,8-11,13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid?
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid has a molecular weight of 406.41 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid is sourced from PubChem (CID 2838108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).