1-(4-bromo-2,6-dimethylphenoxy)-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol;oxalic acid

C27H37BrN2O9 — CID 19840237

IUPAC1-(4-bromo-2,6-dimethylphenoxy)-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol;oxalic acid
SMILESCOc1cc(N2CCN(CCC(O)COc3c(C)cc(Br)cc3C)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C25H35BrN2O5.C2H2O4/c1-17-12-19(26)13-18(2)24(17)33-16-21(29)6-7-27-8-10-28(11-9-27)20-14-22(30-3)25(32-5)23(15-20)31-4;3-1(4)2(5)6/h12-15,21,29H,6-11,16H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyYCNRUPJNZMJHKL-UHFFFAOYSA-N
MW613.50 g/mol
LogP3.20
Rot. Bonds10

About 1-(4-bromo-2,6-dimethylphenoxy)-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol;oxalic acid

1-(4-bromo-2,6-dimethylphenoxy)-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol;oxalic acid (PubChem CID 19840237) has the molecular formula C27H37BrN2O9 and a molecular weight of 613.50 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenoxy)-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenoxy)-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol;oxalic acid
PubChem CID19840237
Molecular FormulaC27H37BrN2O9
Molecular Weight613.50 g/mol
Exact Mass612.17
IUPAC Name1-(4-bromo-2,6-dimethylphenoxy)-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol;oxalic acid
SMILESCOc1cc(N2CCN(CCC(O)COc3c(C)cc(Br)cc3C)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C25H35BrN2O5.C2H2O4/c1-17-12-19(26)13-18(2)24(17)33-16-21(29)6-7-27-8-10-28(11-9-27)20-14-22(30-3)25(32-5)23(15-20)31-4;3-1(4)2(5)6/h12-15,21,29H,6-11,16H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyYCNRUPJNZMJHKL-UHFFFAOYSA-N
XLogP3.20
TPSA138.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.50
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenoxy)-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol;oxalic acid?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenoxy)-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol;oxalic acid (CID 19840237) is 1-(4-bromo-2,6-dimethylphenoxy)-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol;oxalic acid.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenoxy)-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol;oxalic acid?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenoxy)-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol;oxalic acid is COc1cc(N2CCN(CCC(O)COc3c(C)cc(Br)cc3C)CC2)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenoxy)-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol;oxalic acid?
The InChIKey is YCNRUPJNZMJHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrN2O5.C2H2O4/c1-17-12-19(26)13-18(2)24(17)33-16-21(29)6-7-27-8-10-28(11-9-27)20-14-22(30-3)25(32-5)23(15-20)31-4;3-1(4)2(5)6/h12-15,21,29H,6-11,16H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of 1-(4-bromo-2,6-dimethylphenoxy)-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol;oxalic acid?
1-(4-bromo-2,6-dimethylphenoxy)-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol;oxalic acid has a molecular weight of 613.50 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenoxy)-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol;oxalic acid is sourced from PubChem (CID 19840237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).