1-ethoxy-4-[3-[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4-phenoxybutan-2-yl]oxy-4-(4-fluorophenyl)-2-methyl-1-phenoxybutan-2-yl]benzene

C50H52F2O5 — CID 67753544

IUPAC1-ethoxy-4-[3-[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4-phenoxybutan-2-yl]oxy-4-(4-fluorophenyl)-2-methyl-1-phenoxybutan-2-yl]benzene
SMILESCCOc1ccc(C(C)(COc2ccccc2)C(Cc2ccc(F)cc2)OC(Cc2ccc(F)cc2)C(C)(COc2ccccc2)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C50H52F2O5/c1-5-53-45-29-21-39(22-30-45)49(3,35-55-43-13-9-7-10-14-43)47(33-37-17-25-41(51)26-18-37)57-48(34-38-19-27-42(52)28-20-38)50(4,36-56-44-15-11-8-12-16-44)40-23-31-46(32-24-40)54-6-2/h7-32,47-48H,5-6,33-36H2,1-4H3
InChIKeyASBLPPABSUZTNE-UHFFFAOYSA-N
MW770.96 g/mol
LogP11.38
Rot. Bonds20

About 1-ethoxy-4-[3-[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4-phenoxybutan-2-yl]oxy-4-(4-fluorophenyl)-2-methyl-1-phenoxybutan-2-yl]benzene

1-ethoxy-4-[3-[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4-phenoxybutan-2-yl]oxy-4-(4-fluorophenyl)-2-methyl-1-phenoxybutan-2-yl]benzene (PubChem CID 67753544) has the molecular formula C50H52F2O5 and a molecular weight of 770.96 g/mol. Its IUPAC name is 1-ethoxy-4-[3-[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4-phenoxybutan-2-yl]oxy-4-(4-fluorophenyl)-2-methyl-1-phenoxybutan-2-yl]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[3-[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4-phenoxybutan-2-yl]oxy-4-(4-fluorophenyl)-2-methyl-1-phenoxybutan-2-yl]benzene
PubChem CID67753544
Molecular FormulaC50H52F2O5
Molecular Weight770.96 g/mol
Exact Mass770.38
IUPAC Name1-ethoxy-4-[3-[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4-phenoxybutan-2-yl]oxy-4-(4-fluorophenyl)-2-methyl-1-phenoxybutan-2-yl]benzene
SMILESCCOc1ccc(C(C)(COc2ccccc2)C(Cc2ccc(F)cc2)OC(Cc2ccc(F)cc2)C(C)(COc2ccccc2)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C50H52F2O5/c1-5-53-45-29-21-39(22-30-45)49(3,35-55-43-13-9-7-10-14-43)47(33-37-17-25-41(51)26-18-37)57-48(34-38-19-27-42(52)28-20-38)50(4,36-56-44-15-11-8-12-16-44)40-23-31-46(32-24-40)54-6-2/h7-32,47-48H,5-6,33-36H2,1-4H3
InChIKeyASBLPPABSUZTNE-UHFFFAOYSA-N
XLogP11.38
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.96
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[3-[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4-phenoxybutan-2-yl]oxy-4-(4-fluorophenyl)-2-methyl-1-phenoxybutan-2-yl]benzene?
The IUPAC name of 1-ethoxy-4-[3-[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4-phenoxybutan-2-yl]oxy-4-(4-fluorophenyl)-2-methyl-1-phenoxybutan-2-yl]benzene (CID 67753544) is 1-ethoxy-4-[3-[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4-phenoxybutan-2-yl]oxy-4-(4-fluorophenyl)-2-methyl-1-phenoxybutan-2-yl]benzene.
What is the SMILES notation for 1-ethoxy-4-[3-[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4-phenoxybutan-2-yl]oxy-4-(4-fluorophenyl)-2-methyl-1-phenoxybutan-2-yl]benzene?
The canonical SMILES for 1-ethoxy-4-[3-[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4-phenoxybutan-2-yl]oxy-4-(4-fluorophenyl)-2-methyl-1-phenoxybutan-2-yl]benzene is CCOc1ccc(C(C)(COc2ccccc2)C(Cc2ccc(F)cc2)OC(Cc2ccc(F)cc2)C(C)(COc2ccccc2)c2ccc(OCC)cc2)cc1.
What is the InChIKey of 1-ethoxy-4-[3-[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4-phenoxybutan-2-yl]oxy-4-(4-fluorophenyl)-2-methyl-1-phenoxybutan-2-yl]benzene?
The InChIKey is ASBLPPABSUZTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52F2O5/c1-5-53-45-29-21-39(22-30-45)49(3,35-55-43-13-9-7-10-14-43)47(33-37-17-25-41(51)26-18-37)57-48(34-38-19-27-42(52)28-20-38)50(4,36-56-44-15-11-8-12-16-44)40-23-31-46(32-24-40)54-6-2/h7-32,47-48H,5-6,33-36H2,1-4H3.
What are the key properties of 1-ethoxy-4-[3-[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4-phenoxybutan-2-yl]oxy-4-(4-fluorophenyl)-2-methyl-1-phenoxybutan-2-yl]benzene?
1-ethoxy-4-[3-[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4-phenoxybutan-2-yl]oxy-4-(4-fluorophenyl)-2-methyl-1-phenoxybutan-2-yl]benzene has a molecular weight of 770.96 g/mol, XLogP of 11.38, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[3-[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4-phenoxybutan-2-yl]oxy-4-(4-fluorophenyl)-2-methyl-1-phenoxybutan-2-yl]benzene is sourced from PubChem (CID 67753544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).