2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one

C29H22BrNO4 — CID 71952275

About 2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one

2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one (PubChem CID 71952275) has the molecular formula C29H22BrNO4 and a molecular weight of 528.40 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one
• PubChem CID: 71952275
• Molecular Formula: C29H22BrNO4
• Molecular Weight: 528.40 g/mol
• Exact Mass: 527.07
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one
• SMILES: CCCOc1ccc(C(=O)C(=Cc2ccc(-c3ccc(Br)cc3)o2)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C29H22BrNO4/c1-2-17-33-22-13-9-20(10-14-22)28(32)24(29-31-25-5-3-4-6-27(25)35-29)18-23-15-16-26(34-23)19-7-11-21(30)12-8-19/h3-16,18H,2,17H2,1H3
• InChIKey: MLOXDURVIYWHSQ-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 65.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one (CID 71952275) is 2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one is CCCOc1ccc(C(=O)C(=Cc2ccc(-c3ccc(Br)cc3)o2)c2nc3ccccc3o2)cc1.

What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one?

The InChIKey is MLOXDURVIYWHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrNO4/c1-2-17-33-22-13-9-20(10-14-22)28(32)24(29-31-25-5-3-4-6-27(25)35-29)18-23-15-16-26(34-23)19-7-11-21(30)12-8-19/h3-16,18H,2,17H2,1H3.

What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one?

2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one has a molecular weight of 528.40 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 71952275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).