1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene

C54H58Br2Cl2O5 — CID 139774168

IUPAC1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene
SMILESCCC(C)Oc1c(Cl)cc(C(C)(C)CC(OC(CC(C)(C)c2cc(Cl)c(OC(C)CC)c(Br)c2)c2cccc(Oc3ccccc3)c2)c2cccc(Oc3ccccc3)c2)cc1Br
InChIInChI=1S/C54H58Br2Cl2O5/c1-9-35(3)59-51-45(55)29-39(31-47(51)57)53(5,6)33-49(37-19-17-25-43(27-37)61-41-21-13-11-14-22-41)63-50(38-20-18-26-44(28-38)62-42-23-15-12-16-24-42)34-54(7,8)40-30-46(56)52(48(58)32-40)60-36(4)10-2/h11-32,35-36,49-50H,9-10,33-34H2,1-8H3
InChIKeyMKQGTGJJROUNIR-UHFFFAOYSA-N
MW1017.77 g/mol
LogP17.99
Rot. Bonds20

About 1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene

1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene (PubChem CID 139774168) has the molecular formula C54H58Br2Cl2O5 and a molecular weight of 1017.77 g/mol. Its IUPAC name is 1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene.

Molecular Properties

Compound Name1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene
PubChem CID139774168
Molecular FormulaC54H58Br2Cl2O5
Molecular Weight1017.77 g/mol
Exact Mass1014.20
IUPAC Name1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene
SMILESCCC(C)Oc1c(Cl)cc(C(C)(C)CC(OC(CC(C)(C)c2cc(Cl)c(OC(C)CC)c(Br)c2)c2cccc(Oc3ccccc3)c2)c2cccc(Oc3ccccc3)c2)cc1Br
InChIInChI=1S/C54H58Br2Cl2O5/c1-9-35(3)59-51-45(55)29-39(31-47(51)57)53(5,6)33-49(37-19-17-25-43(27-37)61-41-21-13-11-14-22-41)63-50(38-20-18-26-44(28-38)62-42-23-15-12-16-24-42)34-54(7,8)40-30-46(56)52(48(58)32-40)60-36(4)10-2/h11-32,35-36,49-50H,9-10,33-34H2,1-8H3
InChIKeyMKQGTGJJROUNIR-UHFFFAOYSA-N
XLogP17.99
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.77
LogP ≤ 517.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene with MolForge

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

Launch Full Analysis

Related Compounds

2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636479
1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 19880749
1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636486
CID 70231673
CID 70231673
1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate
CID 54051365
1-bromo-2-chloro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269797
1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269835
1-bromo-3-chloro-2-methoxy-5-phenoxybenzene
CID 171366803
1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene
CID 139636475
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
1-(3-phenoxyphenyl)ethanol
CID 12882419
(1S)-1-[3-[(2S)-butan-2-yl]oxyphenyl]ethanamine
CID 28744549

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene?
The IUPAC name of 1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene (CID 139774168) is 1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene.
What is the SMILES notation for 1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene?
The canonical SMILES for 1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene is CCC(C)Oc1c(Cl)cc(C(C)(C)CC(OC(CC(C)(C)c2cc(Cl)c(OC(C)CC)c(Br)c2)c2cccc(Oc3ccccc3)c2)c2cccc(Oc3ccccc3)c2)cc1Br.
What is the InChIKey of 1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene?
The InChIKey is MKQGTGJJROUNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58Br2Cl2O5/c1-9-35(3)59-51-45(55)29-39(31-47(51)57)53(5,6)33-49(37-19-17-25-43(27-37)61-41-21-13-11-14-22-41)63-50(38-20-18-26-44(28-38)62-42-23-15-12-16-24-42)34-54(7,8)40-30-46(56)52(48(58)32-40)60-36(4)10-2/h11-32,35-36,49-50H,9-10,33-34H2,1-8H3.
What are the key properties of 1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene?
1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene has a molecular weight of 1017.77 g/mol, XLogP of 17.99, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene is sourced from PubChem (CID 139774168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).