2-ethylhexyl 4-(N-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]anilino)cyclohexa-1,5-diene-1-carboxylate

C31H34F3NO3 — CID 145337044

About 2-ethylhexyl 4-(N-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]anilino)cyclohexa-1,5-diene-1-carboxylate

2-ethylhexyl 4-(N-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]anilino)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 145337044) has the molecular formula C31H34F3NO3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-ethylhexyl 4-(N-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]anilino)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

• Compound Name: 2-ethylhexyl 4-(N-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]anilino)cyclohexa-1,5-diene-1-carboxylate
• PubChem CID: 145337044
• Molecular Formula: C31H34F3NO3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: 2-ethylhexyl 4-(N-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]anilino)cyclohexa-1,5-diene-1-carboxylate
• SMILES: CCCCC(CC)COC(=O)C1=CCC(N(/C=C(\C(=O)C(F)(F)F)c2ccccc2)c2ccccc2)C=C1
• InChI: InChI=1S/C31H34F3NO3/c1-3-5-12-23(4-2)22-38-30(37)25-17-19-27(20-18-25)35(26-15-10-7-11-16-26)21-28(29(36)31(32,33)34)24-13-8-6-9-14-24/h6-11,13-19,21,23,27H,3-5,12,20,22H2,1-2H3/b28-21-
• InChIKey: IKMATTCCUBYVBV-HFTWOUSFSA-N
• XLogP: 7.68
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
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 2-ethylhexyl 4-(N-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]anilino)cyclohexa-1,5-diene-1-carboxylate?

The IUPAC name of 2-ethylhexyl 4-(N-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]anilino)cyclohexa-1,5-diene-1-carboxylate (CID 145337044) is 2-ethylhexyl 4-(N-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]anilino)cyclohexa-1,5-diene-1-carboxylate.

What is the SMILES notation for 2-ethylhexyl 4-(N-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]anilino)cyclohexa-1,5-diene-1-carboxylate?

The canonical SMILES for 2-ethylhexyl 4-(N-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]anilino)cyclohexa-1,5-diene-1-carboxylate is CCCCC(CC)COC(=O)C1=CCC(N(/C=C(\C(=O)C(F)(F)F)c2ccccc2)c2ccccc2)C=C1.

What is the InChIKey of 2-ethylhexyl 4-(N-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]anilino)cyclohexa-1,5-diene-1-carboxylate?

The InChIKey is IKMATTCCUBYVBV-HFTWOUSFSA-N. The full InChI is InChI=1S/C31H34F3NO3/c1-3-5-12-23(4-2)22-38-30(37)25-17-19-27(20-18-25)35(26-15-10-7-11-16-26)21-28(29(36)31(32,33)34)24-13-8-6-9-14-24/h6-11,13-19,21,23,27H,3-5,12,20,22H2,1-2H3/b28-21-.

What are the key properties of 2-ethylhexyl 4-(N-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]anilino)cyclohexa-1,5-diene-1-carboxylate?

2-ethylhexyl 4-(N-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]anilino)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 7.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylhexyl 4-(N-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]anilino)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 145337044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).