7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3-methoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde

C32H23ClFNO4 — CID 146301288

About 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3-methoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde

7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3-methoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde (PubChem CID 146301288) has the molecular formula C32H23ClFNO4 and a molecular weight of 539.99 g/mol. Its IUPAC name is 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3-methoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3-methoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde
• PubChem CID: 146301288
• Molecular Formula: C32H23ClFNO4
• Molecular Weight: 539.99 g/mol
• Exact Mass: 539.13
• IUPAC Name: 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3-methoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde
• SMILES: COc1cc(/C(F)=C/c2cccc(-c3cccc(-c4nc5cc(C=O)cc(Cl)c5o4)c3C)c2C)ccc1C=O
• InChI: InChI=1S/C32H23ClFNO4/c1-18-21(14-28(34)22-10-11-23(17-37)30(15-22)38-3)6-4-7-24(18)25-8-5-9-26(19(25)2)32-35-29-13-20(16-36)12-27(33)31(29)39-32/h4-17H,1-3H3/b28-14-
• InChIKey: YEAKSZFNQWAWAB-MUXKCCDJSA-N
• XLogP: 8.53
• TPSA: 69.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.99
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3-methoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde?

The IUPAC name of 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3-methoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde (CID 146301288) is 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3-methoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde.

What is the SMILES notation for 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3-methoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde?

The canonical SMILES for 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3-methoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde is COc1cc(/C(F)=C/c2cccc(-c3cccc(-c4nc5cc(C=O)cc(Cl)c5o4)c3C)c2C)ccc1C=O.

What is the InChIKey of 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3-methoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde?

The InChIKey is YEAKSZFNQWAWAB-MUXKCCDJSA-N. The full InChI is InChI=1S/C32H23ClFNO4/c1-18-21(14-28(34)22-10-11-23(17-37)30(15-22)38-3)6-4-7-24(18)25-8-5-9-26(19(25)2)32-35-29-13-20(16-36)12-27(33)31(29)39-32/h4-17H,1-3H3/b28-14-.

What are the key properties of 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3-methoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde?

7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3-methoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde has a molecular weight of 539.99 g/mol, XLogP of 8.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3-methoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 146301288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).