3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one

C30H36N2O7 — CID 16746429

IUPAC3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCN(c3ccccc3)CC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C30H36N2O7/c1-35-22-17-24(33)29(25(18-22)36-2)23(20-15-26(37-3)30(39-5)27(16-20)38-4)19-28(34)32-13-11-31(12-14-32)21-9-7-6-8-10-21/h6-10,15-18,23,33H,11-14,19H2,1-5H3
InChIKeySFHBBXFHIGOKAS-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.31
Rot. Bonds10

About 3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one

3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 16746429) has the molecular formula C30H36N2O7 and a molecular weight of 536.63 g/mol. Its IUPAC name is 3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID16746429
Molecular FormulaC30H36N2O7
Molecular Weight536.63 g/mol
Exact Mass536.25
IUPAC Name3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCN(c3ccccc3)CC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C30H36N2O7/c1-35-22-17-24(33)29(25(18-22)36-2)23(20-15-26(37-3)30(39-5)27(16-20)38-4)19-28(34)32-13-11-31(12-14-32)21-9-7-6-8-10-21/h6-10,15-18,23,33H,11-14,19H2,1-5H3
InChIKeySFHBBXFHIGOKAS-UHFFFAOYSA-N
XLogP4.31
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 16746340
4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid
CID 71510549
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 71540858
3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-yl-3-thiophen-2-ylpropan-1-one
CID 71509434
2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
CID 92691189
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one
CID 122691603
3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 46943394
4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid
CID 71510419
(3R)-3-(4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 92709117
(2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 97200415
4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzamide
CID 71510421
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
CID 53390269

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one (CID 16746429) is 3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(O)c(C(CC(=O)N2CCN(c3ccccc3)CC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of 3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is SFHBBXFHIGOKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O7/c1-35-22-17-24(33)29(25(18-22)36-2)23(20-15-26(37-3)30(39-5)27(16-20)38-4)19-28(34)32-13-11-31(12-14-32)21-9-7-6-8-10-21/h6-10,15-18,23,33H,11-14,19H2,1-5H3.
What are the key properties of 3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 536.63 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 16746429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).