1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene

C46H42Cl4O3 — CID 151736708

IUPAC1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene
SMILESCC(C)(c1cc(Cl)cc(Cl)c1)C(Cc1cccc(Oc2ccccc2)c1)OC(Cc1cccc(Oc2ccccc2)c1)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C46H42Cl4O3/c1-45(2,33-25-35(47)29-36(48)26-33)43(23-31-13-11-19-41(21-31)51-39-15-7-5-8-16-39)53-44(46(3,4)34-27-37(49)30-38(50)28-34)24-32-14-12-20-42(22-32)52-40-17-9-6-10-18-40/h5-22,25-30,43-44H,23-24H2,1-4H3
InChIKeyRLRNVJQSXLHLAR-UHFFFAOYSA-N
MW784.65 g/mol
LogP14.38
Rot. Bonds14

About 1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene

1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene (PubChem CID 151736708) has the molecular formula C46H42Cl4O3 and a molecular weight of 784.65 g/mol. Its IUPAC name is 1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene.

Molecular Properties

Compound Name1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene
PubChem CID151736708
Molecular FormulaC46H42Cl4O3
Molecular Weight784.65 g/mol
Exact Mass782.19
IUPAC Name1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene
SMILESCC(C)(c1cc(Cl)cc(Cl)c1)C(Cc1cccc(Oc2ccccc2)c1)OC(Cc1cccc(Oc2ccccc2)c1)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C46H42Cl4O3/c1-45(2,33-25-35(47)29-36(48)26-33)43(23-31-13-11-19-41(21-31)51-39-15-7-5-8-16-39)53-44(46(3,4)34-27-37(49)30-38(50)28-34)24-32-14-12-20-42(22-32)52-40-17-9-6-10-18-40/h5-22,25-30,43-44H,23-24H2,1-4H3
InChIKeyRLRNVJQSXLHLAR-UHFFFAOYSA-N
XLogP14.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.65
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene with MolForge

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Related Compounds

4-[3-[3-(3,4-diethylphenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-1,2-diethylbenzene
CID 150062998
1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene
CID 152671772
1-(2-methylbutyl)-3-phenoxybenzene
CID 54097168
1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride
CID 170889011
1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene
CID 150736964
3-(4-ethoxyphenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-ol
CID 68720967
1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene
CID 88645535
1-(2-chloro-2-nitrosoethyl)-3-phenoxybenzene
CID 91092835
2-amino-3-[3-(3,5-dichlorophenoxy)phenyl]propan-1-ol
CID 170893180
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
1-[(1-ethoxy-2-methyl-2-phenylpropoxy)methyl]-3-phenoxybenzene
CID 67941962

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene?
The IUPAC name of 1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene (CID 151736708) is 1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene.
What is the SMILES notation for 1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene?
The canonical SMILES for 1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene is CC(C)(c1cc(Cl)cc(Cl)c1)C(Cc1cccc(Oc2ccccc2)c1)OC(Cc1cccc(Oc2ccccc2)c1)C(C)(C)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene?
The InChIKey is RLRNVJQSXLHLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42Cl4O3/c1-45(2,33-25-35(47)29-36(48)26-33)43(23-31-13-11-19-41(21-31)51-39-15-7-5-8-16-39)53-44(46(3,4)34-27-37(49)30-38(50)28-34)24-32-14-12-20-42(22-32)52-40-17-9-6-10-18-40/h5-22,25-30,43-44H,23-24H2,1-4H3.
What are the key properties of 1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene?
1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene has a molecular weight of 784.65 g/mol, XLogP of 14.38, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene is sourced from PubChem (CID 151736708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).