(E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

C30H32N2O2 — CID 86271283

IUPAC(E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(N2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C30H32N2O2/c1-3-28(24-7-5-4-6-8-24)30(25-12-9-23(10-13-25)11-18-29(33)34)26-14-16-27(17-15-26)32-21-19-31(2)20-22-32/h4-18H,3,19-22H2,1-2H3,(H,33,34)/b18-11+,30-28+
InChIKeyBYIANWPUWHSHKX-FUACZAOHSA-N
MW452.60 g/mol
LogP5.91
Rot. Bonds7

About (E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 86271283) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID86271283
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name(E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(N2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C30H32N2O2/c1-3-28(24-7-5-4-6-8-24)30(25-12-9-23(10-13-25)11-18-29(33)34)26-14-16-27(17-15-26)32-21-19-31(2)20-22-32/h4-18H,3,19-22H2,1-2H3,(H,33,34)/b18-11+,30-28+
InChIKeyBYIANWPUWHSHKX-FUACZAOHSA-N
XLogP5.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.91
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 86271283) is (E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(N2CCN(C)CC2)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is BYIANWPUWHSHKX-FUACZAOHSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-3-28(24-7-5-4-6-8-24)30(25-12-9-23(10-13-25)11-18-29(33)34)26-14-16-27(17-15-26)32-21-19-31(2)20-22-32/h4-18H,3,19-22H2,1-2H3,(H,33,34)/b18-11+,30-28+.
What are the key properties of (E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 452.60 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 86271283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).