1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene

C23H22ClN3O — CID 122533467

IUPAC1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene
SMILES[N-]=[N+]=NCC(OCc1ccc(CCc2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O/c24-22-14-12-21(13-15-22)23(16-26-27-25)28-17-20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-5,8-15,23H,6-7,16-17H2
InChIKeyVHTFKRQFBOLWHG-UHFFFAOYSA-N
MW391.90 g/mol
LogP6.69
Rot. Bonds9

About 1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene

1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene (PubChem CID 122533467) has the molecular formula C23H22ClN3O and a molecular weight of 391.90 g/mol. Its IUPAC name is 1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene.

Molecular Properties

Compound Name1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene
PubChem CID122533467
Molecular FormulaC23H22ClN3O
Molecular Weight391.90 g/mol
Exact Mass391.15
IUPAC Name1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene
SMILES[N-]=[N+]=NCC(OCc1ccc(CCc2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O/c24-22-14-12-21(13-15-22)23(16-26-27-25)28-17-20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-5,8-15,23H,6-7,16-17H2
InChIKeyVHTFKRQFBOLWHG-UHFFFAOYSA-N
XLogP6.69
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-phenylethyl)benzene
CID 122533474
1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene
CID 122533485
1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene
CID 122470315
1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclohexylethyl)benzene
CID 122533484
2-(4-chlorophenyl)-2-phenylmethoxyethanol
CID 15497795
1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol
CID 59824366
3-azido-2-phenylmethoxypropanal
CID 130004617
(2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid
CID 157294780
2-[(4-chlorophenyl)methoxy]-2-(4-methylphenyl)ethanamine
CID 65124981
1-(1-azidopropan-2-yl)-4-chlorobenzene
CID 90211793
(1R)-2-azido-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 86605117
(2R,3S,4R)-5-azido-2,3,4-tris(phenylmethoxy)pentanal
CID 18654073

Frequently Asked Questions

What is the IUPAC name of 1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene?
The IUPAC name of 1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene (CID 122533467) is 1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene.
What is the SMILES notation for 1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene?
The canonical SMILES for 1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene is [N-]=[N+]=NCC(OCc1ccc(CCc2ccccc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene?
The InChIKey is VHTFKRQFBOLWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O/c24-22-14-12-21(13-15-22)23(16-26-27-25)28-17-20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-5,8-15,23H,6-7,16-17H2.
What are the key properties of 1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene?
1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene has a molecular weight of 391.90 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene is sourced from PubChem (CID 122533467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).