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

C28H31N3O3 — CID 138493002

IUPAC(E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol
SMILESCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C28H31N3O3/c1-29-17-19-30(20-18-29)25-13-9-23(10-14-25)28(24-11-15-26(16-12-24)31(33)34)27(8-5-21-32)22-6-3-2-4-7-22/h2-4,6-7,9-16,32H,5,8,17-21H2,1H3/b28-27+
InChIKeyGXIAIKTUBLHJFW-BYYHNAKLSA-N
MW457.57 g/mol
LogP5.08
Rot. Bonds8

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

(E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol (PubChem CID 138493002) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol.

Molecular Properties

Compound Name(E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol
PubChem CID138493002
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol
SMILESCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C28H31N3O3/c1-29-17-19-30(20-18-29)25-13-9-23(10-14-25)28(24-11-15-26(16-12-24)31(33)34)27(8-5-21-32)22-6-3-2-4-7-22/h2-4,6-7,9-16,32H,5,8,17-21H2,1H3/b28-27+
InChIKeyGXIAIKTUBLHJFW-BYYHNAKLSA-N
XLogP5.08
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol?
The IUPAC name of (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol (CID 138493002) is (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol.
What is the SMILES notation for (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol?
The canonical SMILES for (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol is CN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol?
The InChIKey is GXIAIKTUBLHJFW-BYYHNAKLSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-29-17-19-30(20-18-29)25-13-9-23(10-14-25)28(24-11-15-26(16-12-24)31(33)34)27(8-5-21-32)22-6-3-2-4-7-22/h2-4,6-7,9-16,32H,5,8,17-21H2,1H3/b28-27+.
What are the key properties of (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol?
(E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol has a molecular weight of 457.57 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol is sourced from PubChem (CID 138493002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).