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

C29H26N2O2 — CID 86271281

IUPAC(E)-3-[4-[(E)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccccc1
InChIInChI=1S/C29H26N2O2/c1-3-27(23-7-5-4-6-8-23)29(24-12-9-21(10-13-24)11-18-28(32)33)25-16-14-22(15-17-25)26-19-30-31(2)20-26/h4-20H,3H2,1-2H3,(H,32,33)/b18-11+,29-27+
InChIKeyGRUHCIMMJIKBLQ-KUJLGXCKSA-N
MW434.54 g/mol
LogP6.55
Rot. Bonds7

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

(E)-3-[4-[(E)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 86271281) has the molecular formula C29H26N2O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID86271281
Molecular FormulaC29H26N2O2
Molecular Weight434.54 g/mol
Exact Mass434.20
IUPAC Name(E)-3-[4-[(E)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccccc1
InChIInChI=1S/C29H26N2O2/c1-3-27(23-7-5-4-6-8-23)29(24-12-9-21(10-13-24)11-18-28(32)33)25-16-14-22(15-17-25)26-19-30-31(2)20-26/h4-20H,3H2,1-2H3,(H,32,33)/b18-11+,29-27+
InChIKeyGRUHCIMMJIKBLQ-KUJLGXCKSA-N
XLogP6.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(1-methylpyrazol-4-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 86271281) is (E)-3-[4-[(E)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is GRUHCIMMJIKBLQ-KUJLGXCKSA-N. The full InChI is InChI=1S/C29H26N2O2/c1-3-27(23-7-5-4-6-8-23)29(24-12-9-21(10-13-24)11-18-28(32)33)25-16-14-22(15-17-25)26-19-30-31(2)20-26/h4-20H,3H2,1-2H3,(H,32,33)/b18-11+,29-27+.
What are the key properties of (E)-3-[4-[(E)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 434.54 g/mol, XLogP of 6.55, 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-(1-methylpyrazol-4-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 86271281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).