2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate

C56H63ClF2O8 — CID 158698688

IUPAC2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)CCc1cccc(O)c1.COC(=O)CCc1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1.COc1ccc(F)c(-c2ccc(CCl)cc2C(C)(C)C)c1
InChIInChI=1S/C28H31FO4.C18H20ClFO.C10H12O3/c1-28(2,3)25-16-20(9-12-23(25)24-17-21(31-4)11-13-26(24)29)18-33-22-8-6-7-19(15-22)10-14-27(30)32-5;1-18(2,3)16-9-12(11-19)5-7-14(16)15-10-13(21-4)6-8-17(15)20;1-13-10(12)6-5-8-3-2-4-9(11)7-8/h6-9,11-13,15-17H,10,14,18H2,1-5H3;5-10H,11H2,1-4H3;2-4,7,11H,5-6H2,1H3
InChIKeyIHGJOHWUPUKBJA-UHFFFAOYSA-N
MW937.56 g/mol
LogP13.52
Rot. Bonds14

About 2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate

2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate (PubChem CID 158698688) has the molecular formula C56H63ClF2O8 and a molecular weight of 937.56 g/mol. Its IUPAC name is 2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate
PubChem CID158698688
Molecular FormulaC56H63ClF2O8
Molecular Weight937.56 g/mol
Exact Mass936.42
IUPAC Name2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)CCc1cccc(O)c1.COC(=O)CCc1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1.COc1ccc(F)c(-c2ccc(CCl)cc2C(C)(C)C)c1
InChIInChI=1S/C28H31FO4.C18H20ClFO.C10H12O3/c1-28(2,3)25-16-20(9-12-23(25)24-17-21(31-4)11-13-26(24)29)18-33-22-8-6-7-19(15-22)10-14-27(30)32-5;1-18(2,3)16-9-12(11-19)5-7-14(16)15-10-13(21-4)6-8-17(15)20;1-13-10(12)6-5-8-3-2-4-9(11)7-8/h6-9,11-13,15-17H,10,14,18H2,1-5H3;5-10H,11H2,1-4H3;2-4,7,11H,5-6H2,1H3
InChIKeyIHGJOHWUPUKBJA-UHFFFAOYSA-N
XLogP13.52
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.56
LogP ≤ 513.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate?
The IUPAC name of 2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate (CID 158698688) is 2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate.
What is the SMILES notation for 2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate?
The canonical SMILES for 2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate is COC(=O)CCc1cccc(O)c1.COC(=O)CCc1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1.COc1ccc(F)c(-c2ccc(CCl)cc2C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate?
The InChIKey is IHGJOHWUPUKBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO4.C18H20ClFO.C10H12O3/c1-28(2,3)25-16-20(9-12-23(25)24-17-21(31-4)11-13-26(24)29)18-33-22-8-6-7-19(15-22)10-14-27(30)32-5;1-18(2,3)16-9-12(11-19)5-7-14(16)15-10-13(21-4)6-8-17(15)20;1-13-10(12)6-5-8-3-2-4-9(11)7-8/h6-9,11-13,15-17H,10,14,18H2,1-5H3;5-10H,11H2,1-4H3;2-4,7,11H,5-6H2,1H3.
What are the key properties of 2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate?
2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate has a molecular weight of 937.56 g/mol, XLogP of 13.52, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate is sourced from PubChem (CID 158698688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).