1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene

C44H42O3 — CID 140993797

IUPAC1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene
SMILESc1ccc(COCCc2c(Cc3ccccc3)cccc2Oc2cccc(Cc3ccccc3)c2CCOCc2ccccc2)cc1
InChIInChI=1S/C44H42O3/c1-5-15-35(16-6-1)31-39-23-13-25-43(41(39)27-29-45-33-37-19-9-3-10-20-37)47-44-26-14-24-40(32-36-17-7-2-8-18-36)42(44)28-30-46-34-38-21-11-4-12-22-38/h1-26H,27-34H2
InChIKeyLAESZRUCIJUOIE-UHFFFAOYSA-N
MW618.82 g/mol
LogP10.18
Rot. Bonds16

About 1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene

1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene (PubChem CID 140993797) has the molecular formula C44H42O3 and a molecular weight of 618.82 g/mol. Its IUPAC name is 1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene.

Molecular Properties

Compound Name1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene
PubChem CID140993797
Molecular FormulaC44H42O3
Molecular Weight618.82 g/mol
Exact Mass618.31
IUPAC Name1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene
SMILESc1ccc(COCCc2c(Cc3ccccc3)cccc2Oc2cccc(Cc3ccccc3)c2CCOCc2ccccc2)cc1
InChIInChI=1S/C44H42O3/c1-5-15-35(16-6-1)31-39-23-13-25-43(41(39)27-29-45-33-37-19-9-3-10-20-37)47-44-26-14-24-40(32-36-17-7-2-8-18-36)42(44)28-30-46-34-38-21-11-4-12-22-38/h1-26H,27-34H2
InChIKeyLAESZRUCIJUOIE-UHFFFAOYSA-N
XLogP10.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,2-dibenzyl-3-(2,3-dibenzylphenoxy)benzene
CID 18332089
1-(2-phenylmethoxyethyl)naphthalene
CID 71507589
CID 135072991
CID 135072991
1-benzyl-2,3-dipropylbenzene
CID 22920914
1-benzyl-2-phenoxybenzene;phosphane
CID 174871749
1-butyl-4-(2-phenylmethoxyethyl)benzene
CID 137452332
[3-(2-phenylmethoxyethyl)phenyl]methanol
CID 59371444
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 91493814
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 68874234
CID 66734377
CID 66734377
2-iodoethoxymethylbenzene
CID 10355314
CID 173406319
CID 173406319

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene?
The IUPAC name of 1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene (CID 140993797) is 1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene.
What is the SMILES notation for 1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene?
The canonical SMILES for 1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene is c1ccc(COCCc2c(Cc3ccccc3)cccc2Oc2cccc(Cc3ccccc3)c2CCOCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene?
The InChIKey is LAESZRUCIJUOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O3/c1-5-15-35(16-6-1)31-39-23-13-25-43(41(39)27-29-45-33-37-19-9-3-10-20-37)47-44-26-14-24-40(32-36-17-7-2-8-18-36)42(44)28-30-46-34-38-21-11-4-12-22-38/h1-26H,27-34H2.
What are the key properties of 1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene?
1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene has a molecular weight of 618.82 g/mol, XLogP of 10.18, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene is sourced from PubChem (CID 140993797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).