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

C31H30ClNO5 — CID 44574366

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

3-[(E)-2-[2-chloro-4-[[3-[(2,6-dimethylphenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 44574366) has the molecular formula C31H30ClNO5 and a molecular weight of 532.04 g/mol. Its IUPAC name is 3-[(E)-2-[2-chloro-4-[[3-[(2,6-dimethylphenoxy)methyl]-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-dimethylphenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
• PubChem CID: 44574366
• Molecular Formula: C31H30ClNO5
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.18
• IUPAC Name: 3-[(E)-2-[2-chloro-4-[[3-[(2,6-dimethylphenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
• SMILES: Cc1cccc(C)c1OCc1noc(C(C)C)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
• InChI: InChI=1S/C31H30ClNO5/c1-19(2)29-26(28(33-38-29)18-37-30-20(3)7-5-8-21(30)4)17-36-25-14-13-23(27(32)16-25)12-11-22-9-6-10-24(15-22)31(34)35/h5-16,19H,17-18H2,1-4H3,(H,34,35)/b12-11+
• InChIKey: FCAIIXKRVYSGEA-VAWYXSNFSA-N
• XLogP: 8.09
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	8.09
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-dimethylphenoxy)methyl]-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-dimethylphenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 44574366) is 3-[(E)-2-[2-chloro-4-[[3-[(2,6-dimethylphenoxy)methyl]-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-dimethylphenoxy)methyl]-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-dimethylphenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is Cc1cccc(C)c1OCc1noc(C(C)C)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-dimethylphenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?

The InChIKey is FCAIIXKRVYSGEA-VAWYXSNFSA-N. The full InChI is InChI=1S/C31H30ClNO5/c1-19(2)29-26(28(33-38-29)18-37-30-20(3)7-5-8-21(30)4)17-36-25-14-13-23(27(32)16-25)12-11-22-9-6-10-24(15-22)31(34)35/h5-16,19H,17-18H2,1-4H3,(H,34,35)/b12-11+.

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

3-[(E)-2-[2-chloro-4-[[3-[(2,6-dimethylphenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 532.04 g/mol, XLogP of 8.09, 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-dimethylphenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 44574366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).