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

C30H24BrNO4 — CID 22307973

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

(Z)-2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-butoxyphenyl)prop-2-en-1-one (PubChem CID 22307973) has the molecular formula C30H24BrNO4 and a molecular weight of 542.43 g/mol. Its IUPAC name is (Z)-2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-butoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-butoxyphenyl)prop-2-en-1-one
• PubChem CID: 22307973
• Molecular Formula: C30H24BrNO4
• Molecular Weight: 542.43 g/mol
• Exact Mass: 541.09
• IUPAC Name: (Z)-2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-butoxyphenyl)prop-2-en-1-one
• SMILES: CCCCOc1ccc(C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C30H24BrNO4/c1-2-3-18-34-23-14-10-21(11-15-23)29(33)25(30-32-26-6-4-5-7-28(26)36-30)19-24-16-17-27(35-24)20-8-12-22(31)13-9-20/h4-17,19H,2-3,18H2,1H3/b25-19+
• InChIKey: VHHDHPIXGUQWAU-NCELDCMTSA-N
• XLogP: 8.45
• TPSA: 65.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (Z)-2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-butoxyphenyl)prop-2-en-1-one (CID 22307973) is (Z)-2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-butoxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for (Z)-2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-butoxyphenyl)prop-2-en-1-one is CCCCOc1ccc(C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)c2nc3ccccc3o2)cc1.

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

The InChIKey is VHHDHPIXGUQWAU-NCELDCMTSA-N. The full InChI is InChI=1S/C30H24BrNO4/c1-2-3-18-34-23-14-10-21(11-15-23)29(33)25(30-32-26-6-4-5-7-28(26)36-30)19-24-16-17-27(35-24)20-8-12-22(31)13-9-20/h4-17,19H,2-3,18H2,1H3/b25-19+.

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

(Z)-2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-butoxyphenyl)prop-2-en-1-one has a molecular weight of 542.43 g/mol, XLogP of 8.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-butoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 22307973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).