[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate

C30H24ClF3O5 — CID 3680436

About [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate

[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 3680436) has the molecular formula C30H24ClF3O5 and a molecular weight of 556.96 g/mol. Its IUPAC name is [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
• PubChem CID: 3680436
• Molecular Formula: C30H24ClF3O5
• Molecular Weight: 556.96 g/mol
• Exact Mass: 556.13
• IUPAC Name: [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
• SMILES: Cc1cc(Oc2c(C(F)(F)F)oc3cc(OC(=O)C=Cc4ccc(C(C)C)cc4)ccc3c2=O)cc(C)c1Cl
• InChI: InChI=1S/C30H24ClF3O5/c1-16(2)20-8-5-19(6-9-20)7-12-25(35)37-21-10-11-23-24(15-21)39-29(30(32,33)34)28(27(23)36)38-22-13-17(3)26(31)18(4)14-22/h5-16H,1-4H3
• InChIKey: VAAUPDJZKVBCSL-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.96
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate?

The IUPAC name of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate (CID 3680436) is [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate.

What is the SMILES notation for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate?

The canonical SMILES for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate is Cc1cc(Oc2c(C(F)(F)F)oc3cc(OC(=O)C=Cc4ccc(C(C)C)cc4)ccc3c2=O)cc(C)c1Cl.

What is the InChIKey of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate?

The InChIKey is VAAUPDJZKVBCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF3O5/c1-16(2)20-8-5-19(6-9-20)7-12-25(35)37-21-10-11-23-24(15-21)39-29(30(32,33)34)28(27(23)36)38-22-13-17(3)26(31)18(4)14-22/h5-16H,1-4H3.

What are the key properties of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate?

[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 556.96 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 3680436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).