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

C29H24Cl3NO5S — CID 44574263

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

3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 44574263) has the molecular formula C29H24Cl3NO5S and a molecular weight of 604.94 g/mol. Its IUPAC name is 3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
• PubChem CID: 44574263
• Molecular Formula: C29H24Cl3NO5S
• Molecular Weight: 604.94 g/mol
• Exact Mass: 603.04
• IUPAC Name: 3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
• SMILES: CC(C)c1onc(CS(=O)c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
• InChI: InChI=1S/C29H24Cl3NO5S/c1-17(2)27-22(26(33-38-27)16-39(36)28-23(30)7-4-8-24(28)31)15-37-21-12-11-19(25(32)14-21)10-9-18-5-3-6-20(13-18)29(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35)/b10-9+
• InChIKey: QMDSMBFIKFKGBD-MDZDMXLPSA-N
• XLogP: 8.51
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.94
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 44574263) is 3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.

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

The canonical SMILES for 3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is CC(C)c1onc(CS(=O)c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1.

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

The InChIKey is QMDSMBFIKFKGBD-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H24Cl3NO5S/c1-17(2)27-22(26(33-38-27)16-39(36)28-23(30)7-4-8-24(28)31)15-37-21-12-11-19(25(32)14-21)10-9-18-5-3-6-20(13-18)29(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35)/b10-9+.

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

3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 604.94 g/mol, XLogP of 8.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 44574263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).