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

C52H56F2O5 — CID 57199238

IUPAC4-[2-(4-ethoxyphenyl)-2-[[2-(4-ethoxyphenyl)-2-[(4-fluoro-3-phenoxyphenyl)methyl]-3-methylbutoxy]methyl]-3-methylbutyl]-1-fluoro-2-phenoxybenzene
SMILESCCOc1ccc(C(COCC(Cc2ccc(F)c(Oc3ccccc3)c2)(c2ccc(OCC)cc2)C(C)C)(Cc2ccc(F)c(Oc3ccccc3)c2)C(C)C)cc1
InChIInChI=1S/C52H56F2O5/c1-7-56-43-25-21-41(22-26-43)51(37(3)4,33-39-19-29-47(53)49(31-39)58-45-15-11-9-12-16-45)35-55-36-52(38(5)6,42-23-27-44(28-24-42)57-8-2)34-40-20-30-48(54)50(32-40)59-46-17-13-10-14-18-46/h9-32,37-38H,7-8,33-36H2,1-6H3
InChIKeyVUQFLASXMYTVFQ-UHFFFAOYSA-N
MW799.01 g/mol
LogP13.34
Rot. Bonds20

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

4-[2-(4-ethoxyphenyl)-2-[[2-(4-ethoxyphenyl)-2-[(4-fluoro-3-phenoxyphenyl)methyl]-3-methylbutoxy]methyl]-3-methylbutyl]-1-fluoro-2-phenoxybenzene (PubChem CID 57199238) has the molecular formula C52H56F2O5 and a molecular weight of 799.01 g/mol. Its IUPAC name is 4-[2-(4-ethoxyphenyl)-2-[[2-(4-ethoxyphenyl)-2-[(4-fluoro-3-phenoxyphenyl)methyl]-3-methylbutoxy]methyl]-3-methylbutyl]-1-fluoro-2-phenoxybenzene.

Molecular Properties

Compound Name4-[2-(4-ethoxyphenyl)-2-[[2-(4-ethoxyphenyl)-2-[(4-fluoro-3-phenoxyphenyl)methyl]-3-methylbutoxy]methyl]-3-methylbutyl]-1-fluoro-2-phenoxybenzene
PubChem CID57199238
Molecular FormulaC52H56F2O5
Molecular Weight799.01 g/mol
Exact Mass798.41
IUPAC Name4-[2-(4-ethoxyphenyl)-2-[[2-(4-ethoxyphenyl)-2-[(4-fluoro-3-phenoxyphenyl)methyl]-3-methylbutoxy]methyl]-3-methylbutyl]-1-fluoro-2-phenoxybenzene
SMILESCCOc1ccc(C(COCC(Cc2ccc(F)c(Oc3ccccc3)c2)(c2ccc(OCC)cc2)C(C)C)(Cc2ccc(F)c(Oc3ccccc3)c2)C(C)C)cc1
InChIInChI=1S/C52H56F2O5/c1-7-56-43-25-21-41(22-26-43)51(37(3)4,33-39-19-29-47(53)49(31-39)58-45-15-11-9-12-16-45)35-55-36-52(38(5)6,42-23-27-44(28-24-42)57-8-2)34-40-20-30-48(54)50(32-40)59-46-17-13-10-14-18-46/h9-32,37-38H,7-8,33-36H2,1-6H3
InChIKeyVUQFLASXMYTVFQ-UHFFFAOYSA-N
XLogP13.34
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.01
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-(4-ethoxyphenyl)-2-[[2-(4-ethoxyphenyl)-2-[(4-fluoro-3-phenoxyphenyl)methyl]-3-methylbutoxy]methyl]-3-methylbutyl]-1-fluoro-2-phenoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxyphenyl)-2-[[2-(4-ethoxyphenyl)-2-[(4-fluoro-3-phenoxyphenyl)methyl]-3-methylbutoxy]methyl]-3-methylbutyl]-1-fluoro-2-phenoxybenzene?
The IUPAC name of 4-[2-(4-ethoxyphenyl)-2-[[2-(4-ethoxyphenyl)-2-[(4-fluoro-3-phenoxyphenyl)methyl]-3-methylbutoxy]methyl]-3-methylbutyl]-1-fluoro-2-phenoxybenzene (CID 57199238) is 4-[2-(4-ethoxyphenyl)-2-[[2-(4-ethoxyphenyl)-2-[(4-fluoro-3-phenoxyphenyl)methyl]-3-methylbutoxy]methyl]-3-methylbutyl]-1-fluoro-2-phenoxybenzene.
What is the SMILES notation for 4-[2-(4-ethoxyphenyl)-2-[[2-(4-ethoxyphenyl)-2-[(4-fluoro-3-phenoxyphenyl)methyl]-3-methylbutoxy]methyl]-3-methylbutyl]-1-fluoro-2-phenoxybenzene?
The canonical SMILES for 4-[2-(4-ethoxyphenyl)-2-[[2-(4-ethoxyphenyl)-2-[(4-fluoro-3-phenoxyphenyl)methyl]-3-methylbutoxy]methyl]-3-methylbutyl]-1-fluoro-2-phenoxybenzene is CCOc1ccc(C(COCC(Cc2ccc(F)c(Oc3ccccc3)c2)(c2ccc(OCC)cc2)C(C)C)(Cc2ccc(F)c(Oc3ccccc3)c2)C(C)C)cc1.
What is the InChIKey of 4-[2-(4-ethoxyphenyl)-2-[[2-(4-ethoxyphenyl)-2-[(4-fluoro-3-phenoxyphenyl)methyl]-3-methylbutoxy]methyl]-3-methylbutyl]-1-fluoro-2-phenoxybenzene?
The InChIKey is VUQFLASXMYTVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56F2O5/c1-7-56-43-25-21-41(22-26-43)51(37(3)4,33-39-19-29-47(53)49(31-39)58-45-15-11-9-12-16-45)35-55-36-52(38(5)6,42-23-27-44(28-24-42)57-8-2)34-40-20-30-48(54)50(32-40)59-46-17-13-10-14-18-46/h9-32,37-38H,7-8,33-36H2,1-6H3.
What are the key properties of 4-[2-(4-ethoxyphenyl)-2-[[2-(4-ethoxyphenyl)-2-[(4-fluoro-3-phenoxyphenyl)methyl]-3-methylbutoxy]methyl]-3-methylbutyl]-1-fluoro-2-phenoxybenzene?
4-[2-(4-ethoxyphenyl)-2-[[2-(4-ethoxyphenyl)-2-[(4-fluoro-3-phenoxyphenyl)methyl]-3-methylbutoxy]methyl]-3-methylbutyl]-1-fluoro-2-phenoxybenzene has a molecular weight of 799.01 g/mol, XLogP of 13.34, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxyphenyl)-2-[[2-(4-ethoxyphenyl)-2-[(4-fluoro-3-phenoxyphenyl)methyl]-3-methylbutoxy]methyl]-3-methylbutyl]-1-fluoro-2-phenoxybenzene is sourced from PubChem (CID 57199238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).