3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid

C30H27Cl2NO4 — CID 10744903

About 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid

3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid (PubChem CID 10744903) has the molecular formula C30H27Cl2NO4 and a molecular weight of 536.46 g/mol. Its IUPAC name is 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid
• PubChem CID: 10744903
• Molecular Formula: C30H27Cl2NO4
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.13
• IUPAC Name: 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid
• SMILES: Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc(C)c1/C=C/c1cccc(C(=O)O)c1
• InChI: InChI=1S/C30H27Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)9-6-10-26(27)32)16-36-22-13-18(3)23(19(4)14-22)12-11-20-7-5-8-21(15-20)30(34)35/h5-15,17H,16H2,1-4H3,(H,34,35)/b12-11+
• InChIKey: ZJZPTIZEFOUUEZ-VAWYXSNFSA-N
• XLogP: 8.84
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid?

The IUPAC name of 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid (CID 10744903) is 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid.

What is the SMILES notation for 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid?

The canonical SMILES for 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid is Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc(C)c1/C=C/c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid?

The InChIKey is ZJZPTIZEFOUUEZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C30H27Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)9-6-10-26(27)32)16-36-22-13-18(3)23(19(4)14-22)12-11-20-7-5-8-21(15-20)30(34)35/h5-15,17H,16H2,1-4H3,(H,34,35)/b12-11+.

What are the key properties of 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid?

3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid has a molecular weight of 536.46 g/mol, XLogP of 8.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid is sourced from PubChem (CID 10744903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).