1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-6,6-diphenylhexan-1-one

C32H36N2O3 — CID 46880113

IUPAC1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-6,6-diphenylhexan-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H36N2O3/c1-37-29-19-16-26(17-20-29)18-21-32(36)34-24-22-33(23-25-34)31(35)15-9-8-14-30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-13,16-21,30H,8-9,14-15,22-25H2,1H3/b21-18+
InChIKeyIZKYUKHROWESFM-DYTRJAOYSA-N
MW496.65 g/mol
LogP5.77
Rot. Bonds10

About 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-6,6-diphenylhexan-1-one

1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-6,6-diphenylhexan-1-one (PubChem CID 46880113) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-6,6-diphenylhexan-1-one.

Molecular Properties

Compound Name1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-6,6-diphenylhexan-1-one
PubChem CID46880113
Molecular FormulaC32H36N2O3
Molecular Weight496.65 g/mol
Exact Mass496.27
IUPAC Name1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-6,6-diphenylhexan-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H36N2O3/c1-37-29-19-16-26(17-20-29)18-21-32(36)34-24-22-33(23-25-34)31(35)15-9-8-14-30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-13,16-21,30H,8-9,14-15,22-25H2,1H3/b21-18+
InChIKeyIZKYUKHROWESFM-DYTRJAOYSA-N
XLogP5.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-6,6-diphenylhexan-1-one?
The IUPAC name of 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-6,6-diphenylhexan-1-one (CID 46880113) is 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-6,6-diphenylhexan-1-one.
What is the SMILES notation for 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-6,6-diphenylhexan-1-one?
The canonical SMILES for 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-6,6-diphenylhexan-1-one is COc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-6,6-diphenylhexan-1-one?
The InChIKey is IZKYUKHROWESFM-DYTRJAOYSA-N. The full InChI is InChI=1S/C32H36N2O3/c1-37-29-19-16-26(17-20-29)18-21-32(36)34-24-22-33(23-25-34)31(35)15-9-8-14-30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-13,16-21,30H,8-9,14-15,22-25H2,1H3/b21-18+.
What are the key properties of 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-6,6-diphenylhexan-1-one?
1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-6,6-diphenylhexan-1-one has a molecular weight of 496.65 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-6,6-diphenylhexan-1-one is sourced from PubChem (CID 46880113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).