(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid

C27H21ClFNO2 — CID 137445450

About (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 137445450) has the molecular formula C27H21ClFNO2 and a molecular weight of 445.92 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 137445450
• Molecular Formula: C27H21ClFNO2
• Molecular Weight: 445.92 g/mol
• Exact Mass: 445.12
• IUPAC Name: (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(F)cc1Cl
• InChI: InChI=1S/C27H21ClFNO2/c1-2-21(22-13-12-20(29)16-23(22)28)27(25-15-19-5-3-4-6-24(19)30-25)18-10-7-17(8-11-18)9-14-26(31)32/h3-16,30H,2H2,1H3,(H,31,32)/b14-9+,27-21+
• InChIKey: FZZAJAZRYHASSH-USYAYNFISA-N
• XLogP: 7.43
• TPSA: 53.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.92
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 137445450) is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(F)cc1Cl.

What is the InChIKey of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is FZZAJAZRYHASSH-USYAYNFISA-N. The full InChI is InChI=1S/C27H21ClFNO2/c1-2-21(22-13-12-20(29)16-23(22)28)27(25-15-19-5-3-4-6-24(19)30-25)18-10-7-17(8-11-18)9-14-26(31)32/h3-16,30H,2H2,1H3,(H,31,32)/b14-9+,27-21+.

What are the key properties of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 445.92 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 137445450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).