1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene

C31H31NO2 — CID 89093115

IUPAC1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene
SMILESO=NCCCCOc1c(Cc2ccccc2)cc(Cc2ccccc2)cc1Cc1ccccc1
InChIInChI=1S/C31H31NO2/c33-32-18-10-11-19-34-31-29(21-26-14-6-2-7-15-26)23-28(20-25-12-4-1-5-13-25)24-30(31)22-27-16-8-3-9-17-27/h1-9,12-17,23-24H,10-11,18-22H2
InChIKeyYWZJKKLOMAHECR-UHFFFAOYSA-N
MW449.59 g/mol
LogP7.38
Rot. Bonds12

About 1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene

1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene (PubChem CID 89093115) has the molecular formula C31H31NO2 and a molecular weight of 449.59 g/mol. Its IUPAC name is 1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene.

Molecular Properties

Compound Name1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene
PubChem CID89093115
Molecular FormulaC31H31NO2
Molecular Weight449.59 g/mol
Exact Mass449.24
IUPAC Name1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene
SMILESO=NCCCCOc1c(Cc2ccccc2)cc(Cc2ccccc2)cc1Cc1ccccc1
InChIInChI=1S/C31H31NO2/c33-32-18-10-11-19-34-31-29(21-26-14-6-2-7-15-26)23-28(20-25-12-4-1-5-13-25)24-30(31)22-27-16-8-3-9-17-27/h1-9,12-17,23-24H,10-11,18-22H2
InChIKeyYWZJKKLOMAHECR-UHFFFAOYSA-N
XLogP7.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 57.38
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

(3,5-dibenzyl-4-dodecoxyphenyl)methyl-dodecoxyphosphinic acid
CID 54143753
4-nitrosobutylbenzene;hydrochloride
CID 175082883
2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid
CID 175659552
benzylbenzene;methoxymethane
CID 161110966
2,4-dibenzyl-6-ethylaniline
CID 175391866
phenyl(113C)methylbenzene
CID 11194569
2-nitrosoethoxybenzene
CID 23511453
1,3,5-tris[[3-[(3-benzylphenyl)methyl]phenyl]methyl]benzene
CID 100946405
benzylbenzene;ethane;methoxymethane
CID 159187560
5-benzyl-1,3-dibutyl-2-fluorobenzene
CID 91423755
2-(3,5-dibenzyl-2-hydroxyphenyl)acetamide
CID 163237018
1-benzyl-3,5-dichlorobenzene;methane
CID 144850589

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene?
The IUPAC name of 1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene (CID 89093115) is 1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene.
What is the SMILES notation for 1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene?
The canonical SMILES for 1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene is O=NCCCCOc1c(Cc2ccccc2)cc(Cc2ccccc2)cc1Cc1ccccc1.
What is the InChIKey of 1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene?
The InChIKey is YWZJKKLOMAHECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO2/c33-32-18-10-11-19-34-31-29(21-26-14-6-2-7-15-26)23-28(20-25-12-4-1-5-13-25)24-30(31)22-27-16-8-3-9-17-27/h1-9,12-17,23-24H,10-11,18-22H2.
What are the key properties of 1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene?
1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene has a molecular weight of 449.59 g/mol, XLogP of 7.38, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tribenzyl-2-(4-nitrosobutoxy)benzene is sourced from PubChem (CID 89093115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).