(E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid

C31H35FO4 — CID 67431532

About (E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid

(E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid (PubChem CID 67431532) has the molecular formula C31H35FO4 and a molecular weight of 490.62 g/mol. Its IUPAC name is (E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid.

Molecular Properties

• Compound Name: (E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid
• PubChem CID: 67431532
• Molecular Formula: C31H35FO4
• Molecular Weight: 490.62 g/mol
• Exact Mass: 490.25
• IUPAC Name: (E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid
• SMILES: CC/C=C/[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1
• InChI: InChI=1S/C31H35FO4/c1-6-7-9-23(18-30(33)34)22-10-8-11-25(17-22)36-20-21-12-14-26(28(16-21)31(2,3)4)27-19-24(35-5)13-15-29(27)32/h7-17,19,23H,6,18,20H2,1-5H3,(H,33,34)/b9-7+/t23-/m1/s1
• InChIKey: NLWISWNZNAQLFT-ISGGHPHESA-N
• XLogP: 7.90
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.62
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
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 (E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid?

The IUPAC name of (E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid (CID 67431532) is (E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid.

What is the SMILES notation for (E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid?

The canonical SMILES for (E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid is CC/C=C/[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1.

What is the InChIKey of (E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid?

The InChIKey is NLWISWNZNAQLFT-ISGGHPHESA-N. The full InChI is InChI=1S/C31H35FO4/c1-6-7-9-23(18-30(33)34)22-10-8-11-25(17-22)36-20-21-12-14-26(28(16-21)31(2,3)4)27-19-24(35-5)13-15-29(27)32/h7-17,19,23H,6,18,20H2,1-5H3,(H,33,34)/b9-7+/t23-/m1/s1.

What are the key properties of (E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid?

(E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid has a molecular weight of 490.62 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid is sourced from PubChem (CID 67431532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).