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

C29H21Cl2NO4 — CID 3500276

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

2-(1,3-benzoxazol-2-yl)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one (PubChem CID 3500276) has the molecular formula C29H21Cl2NO4 and a molecular weight of 518.40 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one
• PubChem CID: 3500276
• Molecular Formula: C29H21Cl2NO4
• Molecular Weight: 518.40 g/mol
• Exact Mass: 517.08
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one
• SMILES: CCCOc1ccc(C(=O)C(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C29H21Cl2NO4/c1-2-15-34-20-10-7-18(8-11-20)28(33)22(29-32-25-5-3-4-6-27(25)36-29)17-21-12-14-26(35-21)19-9-13-23(30)24(31)16-19/h3-14,16-17H,2,15H2,1H3
• InChIKey: KXFQITWKELYOAO-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 65.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	8.61
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-(3,4-dichlorophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one (CID 3500276) is 2-(1,3-benzoxazol-2-yl)-3-[5-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one is CCCOc1ccc(C(=O)C(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)c2nc3ccccc3o2)cc1.

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

The InChIKey is KXFQITWKELYOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2NO4/c1-2-15-34-20-10-7-18(8-11-20)28(33)22(29-32-25-5-3-4-6-27(25)36-29)17-21-12-14-26(35-21)19-9-13-23(30)24(31)16-19/h3-14,16-17H,2,15H2,1H3.

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

2-(1,3-benzoxazol-2-yl)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one has a molecular weight of 518.40 g/mol, XLogP of 8.61, 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-(3,4-dichlorophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3500276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).