4-[2-(2-methoxyphenyl)prop-2-enoyl]-1-[4-(trifluoromethyl)phenyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid

C30H26F3NO4S — CID 139902922

About 4-[2-(2-methoxyphenyl)prop-2-enoyl]-1-[4-(trifluoromethyl)phenyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid

4-[2-(2-methoxyphenyl)prop-2-enoyl]-1-[4-(trifluoromethyl)phenyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid (PubChem CID 139902922) has the molecular formula C30H26F3NO4S and a molecular weight of 553.60 g/mol. Its IUPAC name is 4-[2-(2-methoxyphenyl)prop-2-enoyl]-1-[4-(trifluoromethyl)phenyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-(2-methoxyphenyl)prop-2-enoyl]-1-[4-(trifluoromethyl)phenyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid
• PubChem CID: 139902922
• Molecular Formula: C30H26F3NO4S
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.15
• IUPAC Name: 4-[2-(2-methoxyphenyl)prop-2-enoyl]-1-[4-(trifluoromethyl)phenyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid
• SMILES: C=C(C(=O)C1CC2(C(=O)O)C3CCC(c4ccc(C(F)(F)F)cc4)(c4c[nH]cc43)C2S1)c1ccccc1OC
• InChI: InChI=1S/C30H26F3NO4S/c1-16(19-5-3-4-6-23(19)38-2)25(35)24-13-29(27(36)37)21-11-12-28(26(29)39-24,22-15-34-14-20(21)22)17-7-9-18(10-8-17)30(31,32)33/h3-10,14-15,21,24,26,34H,1,11-13H2,2H3,(H,36,37)
• InChIKey: FXICHSSJKFUZQX-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 79.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyphenyl)prop-2-enoyl]-1-[4-(trifluoromethyl)phenyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid?

The IUPAC name of 4-[2-(2-methoxyphenyl)prop-2-enoyl]-1-[4-(trifluoromethyl)phenyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid (CID 139902922) is 4-[2-(2-methoxyphenyl)prop-2-enoyl]-1-[4-(trifluoromethyl)phenyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid.

What is the SMILES notation for 4-[2-(2-methoxyphenyl)prop-2-enoyl]-1-[4-(trifluoromethyl)phenyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid?

The canonical SMILES for 4-[2-(2-methoxyphenyl)prop-2-enoyl]-1-[4-(trifluoromethyl)phenyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid is C=C(C(=O)C1CC2(C(=O)O)C3CCC(c4ccc(C(F)(F)F)cc4)(c4c[nH]cc43)C2S1)c1ccccc1OC.

What is the InChIKey of 4-[2-(2-methoxyphenyl)prop-2-enoyl]-1-[4-(trifluoromethyl)phenyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid?

The InChIKey is FXICHSSJKFUZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO4S/c1-16(19-5-3-4-6-23(19)38-2)25(35)24-13-29(27(36)37)21-11-12-28(26(29)39-24,22-15-34-14-20(21)22)17-7-9-18(10-8-17)30(31,32)33/h3-10,14-15,21,24,26,34H,1,11-13H2,2H3,(H,36,37).

What are the key properties of 4-[2-(2-methoxyphenyl)prop-2-enoyl]-1-[4-(trifluoromethyl)phenyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid?

4-[2-(2-methoxyphenyl)prop-2-enoyl]-1-[4-(trifluoromethyl)phenyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid has a molecular weight of 553.60 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-methoxyphenyl)prop-2-enoyl]-1-[4-(trifluoromethyl)phenyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid is sourced from PubChem (CID 139902922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).