methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate

C31H35FO4 — CID 90842010

About methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate

methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate (PubChem CID 90842010) has the molecular formula C31H35FO4 and a molecular weight of 490.62 g/mol. Its IUPAC name is methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate
• PubChem CID: 90842010
• Molecular Formula: C31H35FO4
• Molecular Weight: 490.62 g/mol
• Exact Mass: 490.25
• IUPAC Name: methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate
• SMILES: CC=C[C@H](CC(=O)OC)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1
• InChI: InChI=1S/C31H35FO4/c1-7-8-23(18-30(33)35-6)22-10-12-24(13-11-22)36-20-21-9-15-28(31(2,3)4)26(17-21)27-19-25(34-5)14-16-29(27)32/h7-17,19,23H,18,20H2,1-6H3/t23-/m1/s1
• InChIKey: LIGPZXDXIBKQJZ-HSZRJFAPSA-N
• XLogP: 7.60
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.62
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate?

The IUPAC name of methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate (CID 90842010) is methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate.

What is the SMILES notation for methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate?

The canonical SMILES for methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate is CC=C[C@H](CC(=O)OC)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.

What is the InChIKey of methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate?

The InChIKey is LIGPZXDXIBKQJZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H35FO4/c1-7-8-23(18-30(33)35-6)22-10-12-24(13-11-22)36-20-21-9-15-28(31(2,3)4)26(17-21)27-19-25(34-5)14-16-29(27)32/h7-17,19,23H,18,20H2,1-6H3/t23-/m1/s1.

What are the key properties of methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate?

methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate has a molecular weight of 490.62 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate is sourced from PubChem (CID 90842010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).