(E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid

C30H31NO2 — CID 86271285

IUPAC(E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C30H31NO2/c1-2-28(24-9-5-3-6-10-24)30(25-14-11-23(12-15-25)13-20-29(32)33)26-16-18-27(19-17-26)31-21-7-4-8-22-31/h3,5-6,9-20H,2,4,7-8,21-22H2,1H3,(H,32,33)/b20-13+,30-28+
InChIKeyGHVVRDBAHDZAEU-WQRSJGRTSA-N
MW437.58 g/mol
LogP7.14
Rot. Bonds7

About (E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 86271285) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID86271285
Molecular FormulaC30H31NO2
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC Name(E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C30H31NO2/c1-2-28(24-9-5-3-6-10-24)30(25-14-11-23(12-15-25)13-20-29(32)33)26-16-18-27(19-17-26)31-21-7-4-8-22-31/h3,5-6,9-20H,2,4,7-8,21-22H2,1H3,(H,32,33)/b20-13+,30-28+
InChIKeyGHVVRDBAHDZAEU-WQRSJGRTSA-N
XLogP7.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 86271285) is (E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(N2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is GHVVRDBAHDZAEU-WQRSJGRTSA-N. The full InChI is InChI=1S/C30H31NO2/c1-2-28(24-9-5-3-6-10-24)30(25-14-11-23(12-15-25)13-20-29(32)33)26-16-18-27(19-17-26)31-21-7-4-8-22-31/h3,5-6,9-20H,2,4,7-8,21-22H2,1H3,(H,32,33)/b20-13+,30-28+.
What are the key properties of (E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 437.58 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 86271285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).