5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol

C29H34N2O — CID 176732330

IUPAC5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol
SMILESCc1ccc(C(=C(CCCO)c2ccccc2)c2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C29H34N2O/c1-23-10-12-25(13-11-23)29(28(9-6-22-32)24-7-4-3-5-8-24)26-14-16-27(17-15-26)31-20-18-30(2)19-21-31/h3-5,7-8,10-17,32H,6,9,18-22H2,1-2H3
InChIKeyPZDWZAMMWRBRBP-UHFFFAOYSA-N
MW426.60 g/mol
LogP5.48
Rot. Bonds7

About 5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol

5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol (PubChem CID 176732330) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is 5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol.

Molecular Properties

Compound Name5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol
PubChem CID176732330
Molecular FormulaC29H34N2O
Molecular Weight426.60 g/mol
Exact Mass426.27
IUPAC Name5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol
SMILESCc1ccc(C(=C(CCCO)c2ccccc2)c2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C29H34N2O/c1-23-10-12-25(13-11-23)29(28(9-6-22-32)24-7-4-3-5-8-24)26-14-16-27(17-15-26)31-20-18-30(2)19-21-31/h3-5,7-8,10-17,32H,6,9,18-22H2,1-2H3
InChIKeyPZDWZAMMWRBRBP-UHFFFAOYSA-N
XLogP5.48
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol?
The IUPAC name of 5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol (CID 176732330) is 5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol.
What is the SMILES notation for 5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol?
The canonical SMILES for 5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol is Cc1ccc(C(=C(CCCO)c2ccccc2)c2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol?
The InChIKey is PZDWZAMMWRBRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O/c1-23-10-12-25(13-11-23)29(28(9-6-22-32)24-7-4-3-5-8-24)26-14-16-27(17-15-26)31-20-18-30(2)19-21-31/h3-5,7-8,10-17,32H,6,9,18-22H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol?
5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol has a molecular weight of 426.60 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol is sourced from PubChem (CID 176732330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).