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

C54H62O3 — CID 150062998

IUPAC4-[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
SMILESCCc1ccc(C(C)(C)C(Cc2cccc(Oc3ccccc3)c2)OC(Cc2cccc(Oc3ccccc3)c2)C(C)(C)c2ccc(CC)c(CC)c2)cc1CC
InChIInChI=1S/C54H62O3/c1-9-41-29-31-45(37-43(41)11-3)53(5,6)51(35-39-21-19-27-49(33-39)55-47-23-15-13-16-24-47)57-52(54(7,8)46-32-30-42(10-2)44(12-4)38-46)36-40-22-20-28-50(34-40)56-48-25-17-14-18-26-48/h13-34,37-38,51-52H,9-12,35-36H2,1-8H3
InChIKeyDNRMLEPYHMVHFR-UHFFFAOYSA-N
MW759.09 g/mol
LogP14.02
Rot. Bonds18

About 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

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 (PubChem CID 150062998) has the molecular formula C54H62O3 and a molecular weight of 759.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID150062998
Molecular FormulaC54H62O3
Molecular Weight759.09 g/mol
Exact Mass758.47
IUPAC Name4-[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
SMILESCCc1ccc(C(C)(C)C(Cc2cccc(Oc3ccccc3)c2)OC(Cc2cccc(Oc3ccccc3)c2)C(C)(C)c2ccc(CC)c(CC)c2)cc1CC
InChIInChI=1S/C54H62O3/c1-9-41-29-31-45(37-43(41)11-3)53(5,6)51(35-39-21-19-27-49(33-39)55-47-23-15-13-16-24-47)57-52(54(7,8)46-32-30-42(10-2)44(12-4)38-46)36-40-22-20-28-50(34-40)56-48-25-17-14-18-26-48/h13-34,37-38,51-52H,9-12,35-36H2,1-8H3
InChIKeyDNRMLEPYHMVHFR-UHFFFAOYSA-N
XLogP14.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.09
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
3-(4-ethoxyphenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-ol
CID 68720967
1-(2-methylbutyl)-3-phenoxybenzene
CID 54097168
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene
CID 88645535
1-[(1-ethoxy-2-methyl-2-phenylpropoxy)methyl]-3-phenoxybenzene
CID 67941962
1-[3-(3-ethylphenoxy)phenyl]propan-2-amine
CID 63942734
1-(2-chloro-2-nitrosoethyl)-3-phenoxybenzene
CID 91092835
1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067110
(2S)-N-methyl-1-[3-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine
CID 174662379
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(C(C)(C)C(Cc2cccc(Oc3ccccc3)c2)OC(Cc2cccc(Oc3ccccc3)c2)C(C)(C)c2ccc(CC)c(CC)c2)cc1CC.
What is the InChIKey of 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?
The InChIKey is DNRMLEPYHMVHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62O3/c1-9-41-29-31-45(37-43(41)11-3)53(5,6)51(35-39-21-19-27-49(33-39)55-47-23-15-13-16-24-47)57-52(54(7,8)46-32-30-42(10-2)44(12-4)38-46)36-40-22-20-28-50(34-40)56-48-25-17-14-18-26-48/h13-34,37-38,51-52H,9-12,35-36H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 759.09 g/mol, XLogP of 14.02, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150062998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).