2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one

C33H28ClNO5 — CID 4634835

About 2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one

2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one (PubChem CID 4634835) has the molecular formula C33H28ClNO5 and a molecular weight of 554.04 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one
• PubChem CID: 4634835
• Molecular Formula: C33H28ClNO5
• Molecular Weight: 554.04 g/mol
• Exact Mass: 553.17
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one
• SMILES: CCCOc1ccc(C(=O)C(=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C33H28ClNO5/c1-3-18-38-26-15-11-24(12-16-26)32(36)27(33-35-28-6-4-5-7-29(28)40-33)19-23-10-17-30(31(20-23)37-2)39-21-22-8-13-25(34)14-9-22/h4-17,19-20H,3,18,21H2,1-2H3
• InChIKey: WQAIKZXTRCVCHW-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 70.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.04
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one (CID 4634835) is 2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one is CCCOc1ccc(C(=O)C(=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c2nc3ccccc3o2)cc1.

What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one?

The InChIKey is WQAIKZXTRCVCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClNO5/c1-3-18-38-26-15-11-24(12-16-26)32(36)27(33-35-28-6-4-5-7-29(28)40-33)19-23-10-17-30(31(20-23)37-2)39-21-22-8-13-25(34)14-9-22/h4-17,19-20H,3,18,21H2,1-2H3.

What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one?

2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one has a molecular weight of 554.04 g/mol, XLogP of 8.28, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4634835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).