(E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

C29H32N2O4 — CID 6445484

IUPAC(E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OCC(O)CN3CCN(c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C29H32N2O4/c1-34-27-12-7-23(8-13-27)9-16-29(33)24-10-14-28(15-11-24)35-22-26(32)21-30-17-19-31(20-18-30)25-5-3-2-4-6-25/h2-16,26,32H,17-22H2,1H3/b16-9+
InChIKeyHDCVUXDCNMAFHW-CXUHLZMHSA-N
MW472.59 g/mol
LogP4.15
Rot. Bonds10

About (E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 6445484) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is (E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID6445484
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name(E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OCC(O)CN3CCN(c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C29H32N2O4/c1-34-27-12-7-23(8-13-27)9-16-29(33)24-10-14-28(15-11-24)35-22-26(32)21-30-17-19-31(20-18-30)25-5-3-2-4-6-25/h2-16,26,32H,17-22H2,1H3/b16-9+
InChIKeyHDCVUXDCNMAFHW-CXUHLZMHSA-N
XLogP4.15
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 6445484) is (E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OCC(O)CN3CCN(c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of (E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is HDCVUXDCNMAFHW-CXUHLZMHSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-34-27-12-7-23(8-13-27)9-16-29(33)24-10-14-28(15-11-24)35-22-26(32)21-30-17-19-31(20-18-30)25-5-3-2-4-6-25/h2-16,26,32H,17-22H2,1H3/b16-9+.
What are the key properties of (E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 472.59 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6445484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).