tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]prop-2-enoate

C24H25BrO4 — CID 89166490

About tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]prop-2-enoate

tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]prop-2-enoate (PubChem CID 89166490) has the molecular formula C24H25BrO4 and a molecular weight of 457.36 g/mol. Its IUPAC name is tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]prop-2-enoate
• PubChem CID: 89166490
• Molecular Formula: C24H25BrO4
• Molecular Weight: 457.36 g/mol
• Exact Mass: 456.09
• IUPAC Name: tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]prop-2-enoate
• SMILES: C=C(Oc1c(C)cc(/C=C/C(=O)c2ccc(Br)cc2)cc1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H25BrO4/c1-15-13-18(7-12-21(26)19-8-10-20(25)11-9-19)14-16(2)22(15)28-17(3)23(27)29-24(4,5)6/h7-14H,3H2,1-2,4-6H3/b12-7+
• InChIKey: XCVXDUVFRUACRT-KPKJPENVSA-N
• XLogP: 6.20
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.36
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]prop-2-enoate?

The IUPAC name of tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]prop-2-enoate (CID 89166490) is tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]prop-2-enoate.

What is the SMILES notation for tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]prop-2-enoate?

The canonical SMILES for tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]prop-2-enoate is C=C(Oc1c(C)cc(/C=C/C(=O)c2ccc(Br)cc2)cc1C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]prop-2-enoate?

The InChIKey is XCVXDUVFRUACRT-KPKJPENVSA-N. The full InChI is InChI=1S/C24H25BrO4/c1-15-13-18(7-12-21(26)19-8-10-20(25)11-9-19)14-16(2)22(15)28-17(3)23(27)29-24(4,5)6/h7-14H,3H2,1-2,4-6H3/b12-7+.

What are the key properties of tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]prop-2-enoate?

tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]prop-2-enoate has a molecular weight of 457.36 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]prop-2-enoate is sourced from PubChem (CID 89166490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).