1-[3-(3-chloro-4-methoxyphenyl)-2-[3-(3-chloro-4-methoxyphenyl)-1-[3-fluoro-5-(3-fluorophenoxy)phenyl]-3-methylbutan-2-yl]oxy-3-methylbutyl]-3-fluoro-5-(3-fluorophenoxy)benzene

C48H44Cl2F4O5 — CID 150952789

IUPAC1-[3-(3-chloro-4-methoxyphenyl)-2-[3-(3-chloro-4-methoxyphenyl)-1-[3-fluoro-5-(3-fluorophenoxy)phenyl]-3-methylbutan-2-yl]oxy-3-methylbutyl]-3-fluoro-5-(3-fluorophenoxy)benzene
SMILESCOc1ccc(C(C)(C)C(Cc2cc(F)cc(Oc3cccc(F)c3)c2)OC(Cc2cc(F)cc(Oc3cccc(F)c3)c2)C(C)(C)c2ccc(OC)c(Cl)c2)cc1Cl
InChIInChI=1S/C48H44Cl2F4O5/c1-47(2,31-13-15-43(55-5)41(49)23-31)45(21-29-17-35(53)27-39(19-29)57-37-11-7-9-33(51)25-37)59-46(48(3,4)32-14-16-44(56-6)42(50)24-32)22-30-18-36(54)28-40(20-30)58-38-12-8-10-34(52)26-38/h7-20,23-28,45-46H,21-22H2,1-6H3
InChIKeyLKLJOSQWSLOOCU-UHFFFAOYSA-N
MW847.77 g/mol
LogP13.65
Rot. Bonds16

About 1-[3-(3-chloro-4-methoxyphenyl)-2-[3-(3-chloro-4-methoxyphenyl)-1-[3-fluoro-5-(3-fluorophenoxy)phenyl]-3-methylbutan-2-yl]oxy-3-methylbutyl]-3-fluoro-5-(3-fluorophenoxy)benzene

1-[3-(3-chloro-4-methoxyphenyl)-2-[3-(3-chloro-4-methoxyphenyl)-1-[3-fluoro-5-(3-fluorophenoxy)phenyl]-3-methylbutan-2-yl]oxy-3-methylbutyl]-3-fluoro-5-(3-fluorophenoxy)benzene (PubChem CID 150952789) has the molecular formula C48H44Cl2F4O5 and a molecular weight of 847.77 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-methoxyphenyl)-2-[3-(3-chloro-4-methoxyphenyl)-1-[3-fluoro-5-(3-fluorophenoxy)phenyl]-3-methylbutan-2-yl]oxy-3-methylbutyl]-3-fluoro-5-(3-fluorophenoxy)benzene.

Molecular Properties

Compound Name1-[3-(3-chloro-4-methoxyphenyl)-2-[3-(3-chloro-4-methoxyphenyl)-1-[3-fluoro-5-(3-fluorophenoxy)phenyl]-3-methylbutan-2-yl]oxy-3-methylbutyl]-3-fluoro-5-(3-fluorophenoxy)benzene
PubChem CID150952789
Molecular FormulaC48H44Cl2F4O5
Molecular Weight847.77 g/mol
Exact Mass846.25
IUPAC Name1-[3-(3-chloro-4-methoxyphenyl)-2-[3-(3-chloro-4-methoxyphenyl)-1-[3-fluoro-5-(3-fluorophenoxy)phenyl]-3-methylbutan-2-yl]oxy-3-methylbutyl]-3-fluoro-5-(3-fluorophenoxy)benzene
SMILESCOc1ccc(C(C)(C)C(Cc2cc(F)cc(Oc3cccc(F)c3)c2)OC(Cc2cc(F)cc(Oc3cccc(F)c3)c2)C(C)(C)c2ccc(OC)c(Cl)c2)cc1Cl
InChIInChI=1S/C48H44Cl2F4O5/c1-47(2,31-13-15-43(55-5)41(49)23-31)45(21-29-17-35(53)27-39(19-29)57-37-11-7-9-33(51)25-37)59-46(48(3,4)32-14-16-44(56-6)42(50)24-32)22-30-18-36(54)28-40(20-30)58-38-12-8-10-34(52)26-38/h7-20,23-28,45-46H,21-22H2,1-6H3
InChIKeyLKLJOSQWSLOOCU-UHFFFAOYSA-N
XLogP13.65
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.77
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-methoxyphenyl)-2-[3-(3-chloro-4-methoxyphenyl)-1-[3-fluoro-5-(3-fluorophenoxy)phenyl]-3-methylbutan-2-yl]oxy-3-methylbutyl]-3-fluoro-5-(3-fluorophenoxy)benzene?
The IUPAC name of 1-[3-(3-chloro-4-methoxyphenyl)-2-[3-(3-chloro-4-methoxyphenyl)-1-[3-fluoro-5-(3-fluorophenoxy)phenyl]-3-methylbutan-2-yl]oxy-3-methylbutyl]-3-fluoro-5-(3-fluorophenoxy)benzene (CID 150952789) is 1-[3-(3-chloro-4-methoxyphenyl)-2-[3-(3-chloro-4-methoxyphenyl)-1-[3-fluoro-5-(3-fluorophenoxy)phenyl]-3-methylbutan-2-yl]oxy-3-methylbutyl]-3-fluoro-5-(3-fluorophenoxy)benzene.
What is the SMILES notation for 1-[3-(3-chloro-4-methoxyphenyl)-2-[3-(3-chloro-4-methoxyphenyl)-1-[3-fluoro-5-(3-fluorophenoxy)phenyl]-3-methylbutan-2-yl]oxy-3-methylbutyl]-3-fluoro-5-(3-fluorophenoxy)benzene?
The canonical SMILES for 1-[3-(3-chloro-4-methoxyphenyl)-2-[3-(3-chloro-4-methoxyphenyl)-1-[3-fluoro-5-(3-fluorophenoxy)phenyl]-3-methylbutan-2-yl]oxy-3-methylbutyl]-3-fluoro-5-(3-fluorophenoxy)benzene is COc1ccc(C(C)(C)C(Cc2cc(F)cc(Oc3cccc(F)c3)c2)OC(Cc2cc(F)cc(Oc3cccc(F)c3)c2)C(C)(C)c2ccc(OC)c(Cl)c2)cc1Cl.
What is the InChIKey of 1-[3-(3-chloro-4-methoxyphenyl)-2-[3-(3-chloro-4-methoxyphenyl)-1-[3-fluoro-5-(3-fluorophenoxy)phenyl]-3-methylbutan-2-yl]oxy-3-methylbutyl]-3-fluoro-5-(3-fluorophenoxy)benzene?
The InChIKey is LKLJOSQWSLOOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44Cl2F4O5/c1-47(2,31-13-15-43(55-5)41(49)23-31)45(21-29-17-35(53)27-39(19-29)57-37-11-7-9-33(51)25-37)59-46(48(3,4)32-14-16-44(56-6)42(50)24-32)22-30-18-36(54)28-40(20-30)58-38-12-8-10-34(52)26-38/h7-20,23-28,45-46H,21-22H2,1-6H3.
What are the key properties of 1-[3-(3-chloro-4-methoxyphenyl)-2-[3-(3-chloro-4-methoxyphenyl)-1-[3-fluoro-5-(3-fluorophenoxy)phenyl]-3-methylbutan-2-yl]oxy-3-methylbutyl]-3-fluoro-5-(3-fluorophenoxy)benzene?
1-[3-(3-chloro-4-methoxyphenyl)-2-[3-(3-chloro-4-methoxyphenyl)-1-[3-fluoro-5-(3-fluorophenoxy)phenyl]-3-methylbutan-2-yl]oxy-3-methylbutyl]-3-fluoro-5-(3-fluorophenoxy)benzene has a molecular weight of 847.77 g/mol, XLogP of 13.65, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-methoxyphenyl)-2-[3-(3-chloro-4-methoxyphenyl)-1-[3-fluoro-5-(3-fluorophenoxy)phenyl]-3-methylbutan-2-yl]oxy-3-methylbutyl]-3-fluoro-5-(3-fluorophenoxy)benzene is sourced from PubChem (CID 150952789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).