(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate

C63H68F2O8 — CID 158871467

About (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate

(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate (PubChem CID 158871467) has the molecular formula C63H68F2O8 and a molecular weight of 991.22 g/mol. Its IUPAC name is (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate.

Molecular Properties

• Compound Name: (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate
• PubChem CID: 158871467
• Molecular Formula: C63H68F2O8
• Molecular Weight: 991.22 g/mol
• Exact Mass: 990.49
• IUPAC Name: (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate
• SMILES: CCC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.CCC#C[C@H](CC(=O)OC)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1
• InChI: InChI=1S/C32H35FO4.C31H33FO4/c1-7-8-9-24(19-31(34)36-6)23-11-13-25(14-12-23)37-21-22-10-16-29(32(2,3)4)27(18-22)28-20-26(35-5)15-17-30(28)33;1-6-7-8-23(18-30(33)34)22-10-12-24(13-11-22)36-20-21-9-15-28(31(2,3)4)26(17-21)27-19-25(35-5)14-16-29(27)32/h10-18,20,24H,7,19,21H2,1-6H3;9-17,19,23H,6,18,20H2,1-5H3,(H,33,34)/t24-;23-/m11/s1
• InChIKey: JBWZNWYWOQNLNT-IQZYBRHYSA-N
• XLogP: 14.79
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.22
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate?

The IUPAC name of (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate (CID 158871467) is (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate.

What is the SMILES notation for (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate?

The canonical SMILES for (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate is CCC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.CCC#C[C@H](CC(=O)OC)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.

What is the InChIKey of (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate?

The InChIKey is JBWZNWYWOQNLNT-IQZYBRHYSA-N. The full InChI is InChI=1S/C32H35FO4.C31H33FO4/c1-7-8-9-24(19-31(34)36-6)23-11-13-25(14-12-23)37-21-22-10-16-29(32(2,3)4)27(18-22)28-20-26(35-5)15-17-30(28)33;1-6-7-8-23(18-30(33)34)22-10-12-24(13-11-22)36-20-21-9-15-28(31(2,3)4)26(17-21)27-19-25(35-5)14-16-29(27)32/h10-18,20,24H,7,19,21H2,1-6H3;9-17,19,23H,6,18,20H2,1-5H3,(H,33,34)/t24-;23-/m11/s1.

What are the key properties of (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate?

(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate has a molecular weight of 991.22 g/mol, XLogP of 14.79, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate is sourced from PubChem (CID 158871467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).