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

C28H22ClFIO2- — CID 157434236

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

(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid iodide (PubChem CID 157434236) has the molecular formula C28H22ClFIO2- and a molecular weight of 571.84 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid iodide.

Molecular Properties

• Compound Name: (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid iodide
• PubChem CID: 157434236
• Molecular Formula: C28H22ClFIO2-
• Molecular Weight: 571.84 g/mol
• Exact Mass: 571.03
• IUPAC Name: (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid iodide
• SMILES: CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(F)cc1Cl.[I-]
• InChI: InChI=1S/C28H22ClFO2.HI/c1-2-24(25-13-12-23(30)17-26(25)29)28(22-15-20-5-3-4-6-21(20)16-22)19-10-7-18(8-11-19)9-14-27(31)32;/h3-15,17H,2,16H2,1H3,(H,31,32);1H/p-1/b14-9+,28-24+
• InChIKey: XMYAPJKQEHQCPA-NUHZBTJUSA-M
• XLogP: 4.54
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.84
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid iodide?

The IUPAC name of (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid iodide (CID 157434236) is (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid iodide.

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

The canonical SMILES for (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid iodide is CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(F)cc1Cl.[I-].

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

The InChIKey is XMYAPJKQEHQCPA-NUHZBTJUSA-M. The full InChI is InChI=1S/C28H22ClFO2.HI/c1-2-24(25-13-12-23(30)17-26(25)29)28(22-15-20-5-3-4-6-21(20)16-22)19-10-7-18(8-11-19)9-14-27(31)32;/h3-15,17H,2,16H2,1H3,(H,31,32);1H/p-1/b14-9+,28-24+;.

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

(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid iodide has a molecular weight of 571.84 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid iodide is sourced from PubChem (CID 157434236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).