1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate

C61H65ClF2O8 — CID 158916587

About 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate

1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate (PubChem CID 158916587) has the molecular formula C61H65ClF2O8 and a molecular weight of 999.63 g/mol. Its IUPAC name is 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate.

Molecular Properties

• Compound Name: 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate
• PubChem CID: 158916587
• Molecular Formula: C61H65ClF2O8
• Molecular Weight: 999.63 g/mol
• Exact Mass: 998.43
• IUPAC Name: 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate
• SMILES: CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.CC#C[C@H](CC(=O)OC)c1ccc(O)cc1.COc1ccc(F)c(-c2cc(CCl)ccc2C(C)(C)C)c1
• InChI: InChI=1S/C30H31FO4.C18H20ClFO.C13H14O3/c1-6-7-22(17-29(32)33)21-9-11-23(12-10-21)35-19-20-8-14-27(30(2,3)4)25(16-20)26-18-24(34-5)13-15-28(26)31;1-18(2,3)16-7-5-12(11-19)9-14(16)15-10-13(21-4)6-8-17(15)20;1-3-4-11(9-13(15)16-2)10-5-7-12(14)8-6-10/h8-16,18,22H,17,19H2,1-5H3,(H,32,33);5-10H,11H2,1-4H3;5-8,11,14H,9H2,1-2H3/t22-;;11-/m1.1/s1
• InChIKey: JHHNRXWLNONDHP-MABIIGBYSA-N
• XLogP: 14.56
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.63
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate?

The IUPAC name of 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate (CID 158916587) is 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate.

What is the SMILES notation for 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate?

The canonical SMILES for 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate is CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.CC#C[C@H](CC(=O)OC)c1ccc(O)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;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate?

The InChIKey is JHHNRXWLNONDHP-MABIIGBYSA-N. The full InChI is InChI=1S/C30H31FO4.C18H20ClFO.C13H14O3/c1-6-7-22(17-29(32)33)21-9-11-23(12-10-21)35-19-20-8-14-27(30(2,3)4)25(16-20)26-18-24(34-5)13-15-28(26)31;1-18(2,3)16-7-5-12(11-19)9-14(16)15-10-13(21-4)6-8-17(15)20;1-3-4-11(9-13(15)16-2)10-5-7-12(14)8-6-10/h8-16,18,22H,17,19H2,1-5H3,(H,32,33);5-10H,11H2,1-4H3;5-8,11,14H,9H2,1-2H3/t22-;;11-/m1.1/s1.

What are the key properties of 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate?

1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate has a molecular weight of 999.63 g/mol, XLogP of 14.56, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate is sourced from PubChem (CID 158916587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).