3,5-dimethoxy-2-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]phenol

C30H38N2O6 — CID 16746472

IUPAC3,5-dimethoxy-2-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]phenol
SMILESCOc1cc(O)c(C(CCN2CCN(c3ccccc3)CC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C30H38N2O6/c1-34-23-19-25(33)29(26(20-23)35-2)24(21-17-27(36-3)30(38-5)28(18-21)37-4)11-12-31-13-15-32(16-14-31)22-9-7-6-8-10-22/h6-10,17-20,24,33H,11-16H2,1-5H3
InChIKeyTYVCUMGNLYSVSE-UHFFFAOYSA-N
MW522.64 g/mol
LogP4.78
Rot. Bonds11

About 3,5-dimethoxy-2-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]phenol

3,5-dimethoxy-2-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]phenol (PubChem CID 16746472) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is 3,5-dimethoxy-2-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]phenol.

Molecular Properties

Compound Name3,5-dimethoxy-2-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]phenol
PubChem CID16746472
Molecular FormulaC30H38N2O6
Molecular Weight522.64 g/mol
Exact Mass522.27
IUPAC Name3,5-dimethoxy-2-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]phenol
SMILESCOc1cc(O)c(C(CCN2CCN(c3ccccc3)CC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C30H38N2O6/c1-34-23-19-25(33)29(26(20-23)35-2)24(21-17-27(36-3)30(38-5)28(18-21)37-4)11-12-31-13-15-32(16-14-31)22-9-7-6-8-10-22/h6-10,17-20,24,33H,11-16H2,1-5H3
InChIKeyTYVCUMGNLYSVSE-UHFFFAOYSA-N
XLogP4.78
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]phenol?
The IUPAC name of 3,5-dimethoxy-2-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]phenol (CID 16746472) is 3,5-dimethoxy-2-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]phenol.
What is the SMILES notation for 3,5-dimethoxy-2-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]phenol?
The canonical SMILES for 3,5-dimethoxy-2-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]phenol is COc1cc(O)c(C(CCN2CCN(c3ccccc3)CC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of 3,5-dimethoxy-2-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]phenol?
The InChIKey is TYVCUMGNLYSVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-34-23-19-25(33)29(26(20-23)35-2)24(21-17-27(36-3)30(38-5)28(18-21)37-4)11-12-31-13-15-32(16-14-31)22-9-7-6-8-10-22/h6-10,17-20,24,33H,11-16H2,1-5H3.
What are the key properties of 3,5-dimethoxy-2-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]phenol?
3,5-dimethoxy-2-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]phenol has a molecular weight of 522.64 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-2-[3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]phenol is sourced from PubChem (CID 16746472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).