2-[2-[2-(2-azidoethyl)-4,5-dimethoxyphenyl]-4-methoxy-5-phenylmethoxy-3-trimethylsilylphenyl]ethoxy-tri(propan-2-yl)silane

C38H57N3O5Si2 — CID 11490941

IUPAC2-[2-[2-(2-azidoethyl)-4,5-dimethoxyphenyl]-4-methoxy-5-phenylmethoxy-3-trimethylsilylphenyl]ethoxy-tri(propan-2-yl)silane
SMILESCOc1cc(CCN=[N+]=[N-])c(-c2c(CCO[Si](C(C)C)(C(C)C)C(C)C)cc(OCc3ccccc3)c(OC)c2[Si](C)(C)C)cc1OC
InChIInChI=1S/C38H57N3O5Si2/c1-26(2)48(27(3)4,28(5)6)46-21-19-31-23-35(45-25-29-16-14-13-15-17-29)37(44-9)38(47(10,11)12)36(31)32-24-34(43-8)33(42-7)22-30(32)18-20-40-41-39/h13-17,22-24,26-28H,18-21,25H2,1-12H3
InChIKeyLUGGHWAFELEFQV-UHFFFAOYSA-N
MW692.06 g/mol
LogP10.09
Rot. Bonds18

About 2-[2-[2-(2-azidoethyl)-4,5-dimethoxyphenyl]-4-methoxy-5-phenylmethoxy-3-trimethylsilylphenyl]ethoxy-tri(propan-2-yl)silane

2-[2-[2-(2-azidoethyl)-4,5-dimethoxyphenyl]-4-methoxy-5-phenylmethoxy-3-trimethylsilylphenyl]ethoxy-tri(propan-2-yl)silane (PubChem CID 11490941) has the molecular formula C38H57N3O5Si2 and a molecular weight of 692.06 g/mol. Its IUPAC name is 2-[2-[2-(2-azidoethyl)-4,5-dimethoxyphenyl]-4-methoxy-5-phenylmethoxy-3-trimethylsilylphenyl]ethoxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[2-[2-(2-azidoethyl)-4,5-dimethoxyphenyl]-4-methoxy-5-phenylmethoxy-3-trimethylsilylphenyl]ethoxy-tri(propan-2-yl)silane
PubChem CID11490941
Molecular FormulaC38H57N3O5Si2
Molecular Weight692.06 g/mol
Exact Mass691.38
IUPAC Name2-[2-[2-(2-azidoethyl)-4,5-dimethoxyphenyl]-4-methoxy-5-phenylmethoxy-3-trimethylsilylphenyl]ethoxy-tri(propan-2-yl)silane
SMILESCOc1cc(CCN=[N+]=[N-])c(-c2c(CCO[Si](C(C)C)(C(C)C)C(C)C)cc(OCc3ccccc3)c(OC)c2[Si](C)(C)C)cc1OC
InChIInChI=1S/C38H57N3O5Si2/c1-26(2)48(27(3)4,28(5)6)46-21-19-31-23-35(45-25-29-16-14-13-15-17-29)37(44-9)38(47(10,11)12)36(31)32-24-34(43-8)33(42-7)22-30(32)18-20-40-41-39/h13-17,22-24,26-28H,18-21,25H2,1-12H3
InChIKeyLUGGHWAFELEFQV-UHFFFAOYSA-N
XLogP10.09
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.06
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-hydroxyethyl)-4,5-dimethoxyphenyl]-6-phenylmethoxy-2-trimethylsilyl-4-[2-tri(propan-2-yl)silyloxyethyl]phenol
CID 11411202
2-[4,5-dimethoxy-2-[5-(methoxymethoxy)-4-phenylmethoxy-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]phenyl]ethanol
CID 11192913
1-(2-azidoethyl)-2,3-dimethoxybenzene
CID 150478771
5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole
CID 11058208
2-(azidomethyl)-6-methoxy-7-phenylmethoxychromen-4-one
CID 126484713
1-(2-azidoethyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxybenzene
CID 167439814
4-(1-azidoethyl)-1-methoxy-2-phenylmethoxybenzene
CID 42625428
1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene
CID 10953161
1-ethyl-5-methoxy-4-phenylmethoxy-2-propan-2-ylbenzene
CID 121405987
3-[4-methoxy-2-(methoxymethyl)-5-phenylmethoxyphenyl]-5-methyl-1,2,4-oxadiazole
CID 154225035
2-azidoethoxymethylbenzene
CID 11116596
(4,5-dimethoxy-2-phenylmethoxyphenyl)methanol
CID 53441132

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-azidoethyl)-4,5-dimethoxyphenyl]-4-methoxy-5-phenylmethoxy-3-trimethylsilylphenyl]ethoxy-tri(propan-2-yl)silane?
The IUPAC name of 2-[2-[2-(2-azidoethyl)-4,5-dimethoxyphenyl]-4-methoxy-5-phenylmethoxy-3-trimethylsilylphenyl]ethoxy-tri(propan-2-yl)silane (CID 11490941) is 2-[2-[2-(2-azidoethyl)-4,5-dimethoxyphenyl]-4-methoxy-5-phenylmethoxy-3-trimethylsilylphenyl]ethoxy-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[2-[2-(2-azidoethyl)-4,5-dimethoxyphenyl]-4-methoxy-5-phenylmethoxy-3-trimethylsilylphenyl]ethoxy-tri(propan-2-yl)silane?
The canonical SMILES for 2-[2-[2-(2-azidoethyl)-4,5-dimethoxyphenyl]-4-methoxy-5-phenylmethoxy-3-trimethylsilylphenyl]ethoxy-tri(propan-2-yl)silane is COc1cc(CCN=[N+]=[N-])c(-c2c(CCO[Si](C(C)C)(C(C)C)C(C)C)cc(OCc3ccccc3)c(OC)c2[Si](C)(C)C)cc1OC.
What is the InChIKey of 2-[2-[2-(2-azidoethyl)-4,5-dimethoxyphenyl]-4-methoxy-5-phenylmethoxy-3-trimethylsilylphenyl]ethoxy-tri(propan-2-yl)silane?
The InChIKey is LUGGHWAFELEFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N3O5Si2/c1-26(2)48(27(3)4,28(5)6)46-21-19-31-23-35(45-25-29-16-14-13-15-17-29)37(44-9)38(47(10,11)12)36(31)32-24-34(43-8)33(42-7)22-30(32)18-20-40-41-39/h13-17,22-24,26-28H,18-21,25H2,1-12H3.
What are the key properties of 2-[2-[2-(2-azidoethyl)-4,5-dimethoxyphenyl]-4-methoxy-5-phenylmethoxy-3-trimethylsilylphenyl]ethoxy-tri(propan-2-yl)silane?
2-[2-[2-(2-azidoethyl)-4,5-dimethoxyphenyl]-4-methoxy-5-phenylmethoxy-3-trimethylsilylphenyl]ethoxy-tri(propan-2-yl)silane has a molecular weight of 692.06 g/mol, XLogP of 10.09, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-azidoethyl)-4,5-dimethoxyphenyl]-4-methoxy-5-phenylmethoxy-3-trimethylsilylphenyl]ethoxy-tri(propan-2-yl)silane is sourced from PubChem (CID 11490941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).