1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate

C64H75ClF2O8 — CID 161313966

About 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate

1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate (PubChem CID 161313966) has the molecular formula C64H75ClF2O8 and a molecular weight of 1045.74 g/mol. Its IUPAC name is 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate.

Molecular Properties

• Compound Name: 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate
• PubChem CID: 161313966
• Molecular Formula: C64H75ClF2O8
• Molecular Weight: 1045.74 g/mol
• Exact Mass: 1044.51
• IUPAC Name: 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate
• SMILES: C/C=C/[C@@H](CC(=O)OCC)c1ccc(O)cc1.C/C=C/[C@@H](CC(=O)OCC)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.COc1ccc(F)c(-c2cc(CCl)ccc2C(C)(C)C)c1
• InChI: InChI=1S/C32H37FO4.C18H20ClFO.C14H18O3/c1-7-9-24(19-31(34)36-8-2)23-11-13-25(14-12-23)37-21-22-10-16-29(32(3,4)5)27(18-22)28-20-26(35-6)15-17-30(28)33;1-18(2,3)16-7-5-12(11-19)9-14(16)15-10-13(21-4)6-8-17(15)20;1-3-5-12(10-14(16)17-4-2)11-6-8-13(15)9-7-11/h7,9-18,20,24H,8,19,21H2,1-6H3;5-10H,11H2,1-4H3;3,5-9,12,15H,4,10H2,1-2H3/b9-7+;;5-3+/t24-;;12-/m0.0/s1
• InChIKey: VJGGUJVQMCCPRY-WOXXEDBYSA-N
• XLogP: 16.53
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.74
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate?

The IUPAC name of 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate (CID 161313966) is 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate.

What is the SMILES notation for 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate?

The canonical SMILES for 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate is C/C=C/[C@@H](CC(=O)OCC)c1ccc(O)cc1.C/C=C/[C@@H](CC(=O)OCC)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.COc1ccc(F)c(-c2cc(CCl)ccc2C(C)(C)C)c1.

What is the InChIKey of 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate?

The InChIKey is VJGGUJVQMCCPRY-WOXXEDBYSA-N. The full InChI is InChI=1S/C32H37FO4.C18H20ClFO.C14H18O3/c1-7-9-24(19-31(34)36-8-2)23-11-13-25(14-12-23)37-21-22-10-16-29(32(3,4)5)27(18-22)28-20-26(35-6)15-17-30(28)33;1-18(2,3)16-7-5-12(11-19)9-14(16)15-10-13(21-4)6-8-17(15)20;1-3-5-12(10-14(16)17-4-2)11-6-8-13(15)9-7-11/h7,9-18,20,24H,8,19,21H2,1-6H3;5-10H,11H2,1-4H3;3,5-9,12,15H,4,10H2,1-2H3/b9-7+;;5-3+/t24-;;12-/m0.0/s1.

What are the key properties of 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate?

1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate has a molecular weight of 1045.74 g/mol, XLogP of 16.53, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate is sourced from PubChem (CID 161313966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).