(E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride

C30H37BrCl2N2O — CID 155565677

IUPAC(E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride
SMILESCC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(Br)c3)cc2)CC1.Cl.Cl
InChIInChI=1S/C30H35BrN2O.2ClH/c1-23(2)32-17-19-33(20-18-32)28-15-13-25(14-16-28)30(26-10-6-11-27(31)22-26)29(12-7-21-34)24-8-4-3-5-9-24;;/h3-6,8-11,13-16,22-23,34H,7,12,17-21H2,1-2H3;2*1H/b30-29+;;
InChIKeyKPQYMNKDNXTZGP-NFOZGECASA-N
MW592.45 g/mol
LogP7.55
Rot. Bonds8

About (E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride

(E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride (PubChem CID 155565677) has the molecular formula C30H37BrCl2N2O and a molecular weight of 592.45 g/mol. Its IUPAC name is (E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride.

Molecular Properties

Compound Name(E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride
PubChem CID155565677
Molecular FormulaC30H37BrCl2N2O
Molecular Weight592.45 g/mol
Exact Mass590.15
IUPAC Name(E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride
SMILESCC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(Br)c3)cc2)CC1.Cl.Cl
InChIInChI=1S/C30H35BrN2O.2ClH/c1-23(2)32-17-19-33(20-18-32)28-15-13-25(14-16-28)30(26-10-6-11-27(31)22-26)29(12-7-21-34)24-8-4-3-5-9-24;;/h3-6,8-11,13-16,22-23,34H,7,12,17-21H2,1-2H3;2*1H/b30-29+;;
InChIKeyKPQYMNKDNXTZGP-NFOZGECASA-N
XLogP7.55
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.45
LogP ≤ 57.55
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 (E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride?
The IUPAC name of (E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride (CID 155565677) is (E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride.
What is the SMILES notation for (E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride?
The canonical SMILES for (E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride is CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(Br)c3)cc2)CC1.Cl.Cl.
What is the InChIKey of (E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride?
The InChIKey is KPQYMNKDNXTZGP-NFOZGECASA-N. The full InChI is InChI=1S/C30H35BrN2O.2ClH/c1-23(2)32-17-19-33(20-18-32)28-15-13-25(14-16-28)30(26-10-6-11-27(31)22-26)29(12-7-21-34)24-8-4-3-5-9-24;;/h3-6,8-11,13-16,22-23,34H,7,12,17-21H2,1-2H3;2*1H/b30-29+;;.
What are the key properties of (E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride?
(E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride has a molecular weight of 592.45 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride is sourced from PubChem (CID 155565677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).