(3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one

C34H34N2O4 — CID 98044350

IUPAC(3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESO=C(C[C@H](c1ccccc1)c1ccccc1O)N1CCN(C(=O)C[C@H](c2ccccc2)c2ccccc2O)CC1
InChIInChI=1S/C34H34N2O4/c37-31-17-9-7-15-27(31)29(25-11-3-1-4-12-25)23-33(39)35-19-21-36(22-20-35)34(40)24-30(26-13-5-2-6-14-26)28-16-8-10-18-32(28)38/h1-18,29-30,37-38H,19-24H2/t29-,30-/m1/s1
InChIKeyVWOLJTFUPQYMAD-LOYHVIPDSA-N
MW534.66 g/mol
LogP5.51
Rot. Bonds8

About (3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one

(3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 98044350) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is (3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID98044350
Molecular FormulaC34H34N2O4
Molecular Weight534.66 g/mol
Exact Mass534.25
IUPAC Name(3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESO=C(C[C@H](c1ccccc1)c1ccccc1O)N1CCN(C(=O)C[C@H](c2ccccc2)c2ccccc2O)CC1
InChIInChI=1S/C34H34N2O4/c37-31-17-9-7-15-27(31)29(25-11-3-1-4-12-25)23-33(39)35-19-21-36(22-20-35)34(40)24-30(26-13-5-2-6-14-26)28-16-8-10-18-32(28)38/h1-18,29-30,37-38H,19-24H2/t29-,30-/m1/s1
InChIKeyVWOLJTFUPQYMAD-LOYHVIPDSA-N
XLogP5.51
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
CID 26323827
(3R)-1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
CID 26323826
1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one
CID 45181483
(3R)-3-(2-fluorophenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 26392913
3-(2-hydroxy-5-methylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 4999569
(3S)-3-(5-bromo-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 1314551
(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 1314550
(3R)-3-(2-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 29105223
(3S)-3-(2-hydroxy-4-methylphenyl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 740584
4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde
CID 2012457
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
1-[4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 69378792

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of (3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 98044350) is (3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for (3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for (3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one is O=C(C[C@H](c1ccccc1)c1ccccc1O)N1CCN(C(=O)C[C@H](c2ccccc2)c2ccccc2O)CC1.
What is the InChIKey of (3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is VWOLJTFUPQYMAD-LOYHVIPDSA-N. The full InChI is InChI=1S/C34H34N2O4/c37-31-17-9-7-15-27(31)29(25-11-3-1-4-12-25)23-33(39)35-19-21-36(22-20-35)34(40)24-30(26-13-5-2-6-14-26)28-16-8-10-18-32(28)38/h1-18,29-30,37-38H,19-24H2/t29-,30-/m1/s1.
What are the key properties of (3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one?
(3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 534.66 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 98044350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).