1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one

C₂₀H₂₁BrO₃ — CID 168866675

About 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one

1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 168866675) has the molecular formula C₂₀H₂₁BrO₃ and a molecular weight of 389.29 g/mol. Its IUPAC name is 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 168866675
• Molecular Formula: C₂₀H₂₁BrO₃
• Molecular Weight: 389.29 g/mol
• Exact Mass: 388.07
• IUPAC Name: 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1cccc(C=CC(=O)c2ccc(OCCCCBr)cc2)c1
• InChI: InChI=1S/C20H21BrO3/c1-23-19-6-4-5-16(15-19)7-12-20(22)17-8-10-18(11-9-17)24-14-3-2-13-21/h4-12,15H,2-3,13-14H2,1H3
• InChIKey: XUDMBURLJBBXMA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.29
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one (CID 168866675) is 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(C=CC(=O)c2ccc(OCCCCBr)cc2)c1.

What is the InChIKey of 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?

The InChIKey is XUDMBURLJBBXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO3/c1-23-19-6-4-5-16(15-19)7-12-20(22)17-8-10-18(11-9-17)24-14-3-2-13-21/h4-12,15H,2-3,13-14H2,1H3.

What are the key properties of 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?

1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 389.29 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 168866675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168866675 — identifiers, structure, computed properties (public domain)

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