4-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutoxy]-3-methylbutyl]-1-fluoro-2-phenoxybenzene

C50H52F2O5 — CID 56988824

IUPAC4-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutoxy]-3-methylbutyl]-1-fluoro-2-phenoxybenzene
SMILESCCOc1ccc(C(C)(CCc2ccc(F)c(Oc3ccccc3)c2)COCC(C)(CCc2ccc(F)c(Oc3ccccc3)c2)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C50H52F2O5/c1-5-54-41-23-19-39(20-24-41)49(3,31-29-37-17-27-45(51)47(33-37)56-43-13-9-7-10-14-43)35-53-36-50(4,40-21-25-42(26-22-40)55-6-2)32-30-38-18-28-46(52)48(34-38)57-44-15-11-8-12-16-44/h7-28,33-34H,5-6,29-32,35-36H2,1-4H3
InChIKeyXNABRHWKXGRCFN-UHFFFAOYSA-N
MW770.96 g/mol
LogP12.84
Rot. Bonds20

About 4-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutoxy]-3-methylbutyl]-1-fluoro-2-phenoxybenzene

4-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutoxy]-3-methylbutyl]-1-fluoro-2-phenoxybenzene (PubChem CID 56988824) has the molecular formula C50H52F2O5 and a molecular weight of 770.96 g/mol. Its IUPAC name is 4-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutoxy]-3-methylbutyl]-1-fluoro-2-phenoxybenzene.

Molecular Properties

Compound Name4-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutoxy]-3-methylbutyl]-1-fluoro-2-phenoxybenzene
PubChem CID56988824
Molecular FormulaC50H52F2O5
Molecular Weight770.96 g/mol
Exact Mass770.38
IUPAC Name4-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutoxy]-3-methylbutyl]-1-fluoro-2-phenoxybenzene
SMILESCCOc1ccc(C(C)(CCc2ccc(F)c(Oc3ccccc3)c2)COCC(C)(CCc2ccc(F)c(Oc3ccccc3)c2)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C50H52F2O5/c1-5-54-41-23-19-39(20-24-41)49(3,31-29-37-17-27-45(51)47(33-37)56-43-13-9-7-10-14-43)35-53-36-50(4,40-21-25-42(26-22-40)55-6-2)32-30-38-18-28-46(52)48(34-38)57-44-15-11-8-12-16-44/h7-28,33-34H,5-6,29-32,35-36H2,1-4H3
InChIKeyXNABRHWKXGRCFN-UHFFFAOYSA-N
XLogP12.84
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 ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutoxy]-3-methylbutyl]-1-fluoro-2-phenoxybenzene?
The IUPAC name of 4-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutoxy]-3-methylbutyl]-1-fluoro-2-phenoxybenzene (CID 56988824) is 4-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutoxy]-3-methylbutyl]-1-fluoro-2-phenoxybenzene.
What is the SMILES notation for 4-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutoxy]-3-methylbutyl]-1-fluoro-2-phenoxybenzene?
The canonical SMILES for 4-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutoxy]-3-methylbutyl]-1-fluoro-2-phenoxybenzene is CCOc1ccc(C(C)(CCc2ccc(F)c(Oc3ccccc3)c2)COCC(C)(CCc2ccc(F)c(Oc3ccccc3)c2)c2ccc(OCC)cc2)cc1.
What is the InChIKey of 4-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutoxy]-3-methylbutyl]-1-fluoro-2-phenoxybenzene?
The InChIKey is XNABRHWKXGRCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52F2O5/c1-5-54-41-23-19-39(20-24-41)49(3,31-29-37-17-27-45(51)47(33-37)56-43-13-9-7-10-14-43)35-53-36-50(4,40-21-25-42(26-22-40)55-6-2)32-30-38-18-28-46(52)48(34-38)57-44-15-11-8-12-16-44/h7-28,33-34H,5-6,29-32,35-36H2,1-4H3.
What are the key properties of 4-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutoxy]-3-methylbutyl]-1-fluoro-2-phenoxybenzene?
4-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutoxy]-3-methylbutyl]-1-fluoro-2-phenoxybenzene has a molecular weight of 770.96 g/mol, XLogP of 12.84, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutoxy]-3-methylbutyl]-1-fluoro-2-phenoxybenzene is sourced from PubChem (CID 56988824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).