(E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one

C33H26Br2O4 — CID 169487983

About (E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one

(E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one (PubChem CID 169487983) has the molecular formula C33H26Br2O4 and a molecular weight of 646.38 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
• PubChem CID: 169487983
• Molecular Formula: C33H26Br2O4
• Molecular Weight: 646.38 g/mol
• Exact Mass: 644.02
• IUPAC Name: (E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccccc1Br)c1cccc(OCCCOc2cccc(C(=O)/C=C/c3ccccc3Br)c2)c1
• InChI: InChI=1S/C33H26Br2O4/c34-30-14-3-1-8-24(30)16-18-32(36)26-10-5-12-28(22-26)38-20-7-21-39-29-13-6-11-27(23-29)33(37)19-17-25-9-2-4-15-31(25)35/h1-6,8-19,22-23H,7,20-21H2/b18-16+,19-17+
• InChIKey: WARMWXHCQPJQKH-YWNVXTCZSA-N
• XLogP: 8.85
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.38
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one (CID 169487983) is (E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1Br)c1cccc(OCCCOc2cccc(C(=O)/C=C/c3ccccc3Br)c2)c1.

What is the InChIKey of (E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one?

The InChIKey is WARMWXHCQPJQKH-YWNVXTCZSA-N. The full InChI is InChI=1S/C33H26Br2O4/c34-30-14-3-1-8-24(30)16-18-32(36)26-10-5-12-28(22-26)38-20-7-21-39-29-13-6-11-27(23-29)33(37)19-17-25-9-2-4-15-31(25)35/h1-6,8-19,22-23H,7,20-21H2/b18-16+,19-17+.

What are the key properties of (E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one?

(E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one has a molecular weight of 646.38 g/mol, XLogP of 8.85, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 169487983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).