(4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone

C39H38F6O3 — CID 137394987

About (4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone

(4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone (PubChem CID 137394987) has the molecular formula C39H38F6O3 and a molecular weight of 668.72 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone
• PubChem CID: 137394987
• Molecular Formula: C39H38F6O3
• Molecular Weight: 668.72 g/mol
• Exact Mass: 668.27
• IUPAC Name: (4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone
• SMILES: C=CC[C@](C)(CC)Oc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C(C)(C)C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C39H38F6O3/c1-7-25-36(6,8-2)48-33-23-17-30(18-24-33)37(38(40,41)42,39(43,44)45)29-15-21-32(22-16-29)47-31-19-11-27(12-20-31)34(46)26-9-13-28(14-10-26)35(3,4)5/h7,9-24H,1,8,25H2,2-6H3/t36-/m0/s1
• InChIKey: LVAWORIWUVSWGK-BHVANESWSA-N
• XLogP: 11.54
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.72
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone?

The IUPAC name of (4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone (CID 137394987) is (4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone.

What is the SMILES notation for (4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone?

The canonical SMILES for (4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone is C=CC[C@](C)(CC)Oc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C(C)(C)C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of (4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone?

The InChIKey is LVAWORIWUVSWGK-BHVANESWSA-N. The full InChI is InChI=1S/C39H38F6O3/c1-7-25-36(6,8-2)48-33-23-17-30(18-24-33)37(38(40,41)42,39(43,44)45)29-15-21-32(22-16-29)47-31-19-11-27(12-20-31)34(46)26-9-13-28(14-10-26)35(3,4)5/h7,9-24H,1,8,25H2,2-6H3/t36-/m0/s1.

What are the key properties of (4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone?

(4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone has a molecular weight of 668.72 g/mol, XLogP of 11.54, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone is sourced from PubChem (CID 137394987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).