4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylic acid

C23H11F9O3 — CID 160839547

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylic acid

4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylic acid (PubChem CID 160839547) has the molecular formula C23H11F9O3 and a molecular weight of 506.32 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylic acid
• PubChem CID: 160839547
• Molecular Formula: C23H11F9O3
• Molecular Weight: 506.32 g/mol
• Exact Mass: 506.06
• IUPAC Name: 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylic acid
• SMILES: O=C(O)c1ccc(C(=O)C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)c2ccccc12
• InChI: InChI=1S/C23H11F9O3/c24-21(25,26)12-7-11(8-13(9-12)22(27,28)29)18(23(30,31)32)10-19(33)16-5-6-17(20(34)35)15-4-2-1-3-14(15)16/h1-10H,(H,34,35)
• InChIKey: OUICSWMHUYDBFO-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.32
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylic acid (CID 160839547) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylic acid is O=C(O)c1ccc(C(=O)C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)c2ccccc12.

What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylic acid?

The InChIKey is OUICSWMHUYDBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11F9O3/c24-21(25,26)12-7-11(8-13(9-12)22(27,28)29)18(23(30,31)32)10-19(33)16-5-6-17(20(34)35)15-4-2-1-3-14(15)16/h1-10H,(H,34,35).

What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylic acid?

4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylic acid has a molecular weight of 506.32 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 160839547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).