2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)-5-[[1-(1-trimethylsilyloxycyclopropyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzoic acid

C28H29F4NO5Si — CID 163361309

About 2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)-5-[[1-(1-trimethylsilyloxycyclopropyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzoic acid

2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)-5-[[1-(1-trimethylsilyloxycyclopropyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzoic acid (PubChem CID 163361309) has the molecular formula C28H29F4NO5Si and a molecular weight of 563.62 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)-5-[[1-(1-trimethylsilyloxycyclopropyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)-5-[[1-(1-trimethylsilyloxycyclopropyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzoic acid
• PubChem CID: 163361309
• Molecular Formula: C28H29F4NO5Si
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.18
• IUPAC Name: 2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)-5-[[1-(1-trimethylsilyloxycyclopropyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzoic acid
• SMILES: Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(NC(=O)C2(C3(O[Si](C)(C)C)CC3)C=CC=CC2)cc1C(=O)O
• InChI: InChI=1S/C28H29F4NO5Si/c1-17-14-18(29)8-9-22(17)37-23-16-20(28(30,31)32)21(15-19(23)24(34)35)33-25(36)26(10-6-5-7-11-26)27(12-13-27)38-39(2,3)4/h5-10,14-16H,11-13H2,1-4H3,(H,33,36)(H,34,35)
• InChIKey: AHRVNCQKLFNXFR-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)-5-[[1-(1-trimethylsilyloxycyclopropyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzoic acid?

The IUPAC name of 2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)-5-[[1-(1-trimethylsilyloxycyclopropyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzoic acid (CID 163361309) is 2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)-5-[[1-(1-trimethylsilyloxycyclopropyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)-5-[[1-(1-trimethylsilyloxycyclopropyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)-5-[[1-(1-trimethylsilyloxycyclopropyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzoic acid is Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(NC(=O)C2(C3(O[Si](C)(C)C)CC3)C=CC=CC2)cc1C(=O)O.

What is the InChIKey of 2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)-5-[[1-(1-trimethylsilyloxycyclopropyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzoic acid?

The InChIKey is AHRVNCQKLFNXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4NO5Si/c1-17-14-18(29)8-9-22(17)37-23-16-20(28(30,31)32)21(15-19(23)24(34)35)33-25(36)26(10-6-5-7-11-26)27(12-13-27)38-39(2,3)4/h5-10,14-16H,11-13H2,1-4H3,(H,33,36)(H,34,35).

What are the key properties of 2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)-5-[[1-(1-trimethylsilyloxycyclopropyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzoic acid?

2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)-5-[[1-(1-trimethylsilyloxycyclopropyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzoic acid has a molecular weight of 563.62 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)-5-[[1-(1-trimethylsilyloxycyclopropyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 163361309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).