[3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane

C23H32N2O3Si — CID 68907182

IUPAC[3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane
SMILESCC.CC(C)[Si](C)(C)OCc1cccc(-c2cc(C#N)cc(CNC(=O)O)c2)c1
InChIInChI=1S/C21H26N2O3Si.C2H6/c1-15(2)27(3,4)26-14-16-6-5-7-19(9-16)20-10-17(12-22)8-18(11-20)13-23-21(24)25;1-2/h5-11,15,23H,13-14H2,1-4H3,(H,24,25);1-2H3
InChIKeyNQIOGKUOQTYYNF-UHFFFAOYSA-N
MW412.61 g/mol
LogP6.15
Rot. Bonds7

About [3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane

[3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane (PubChem CID 68907182) has the molecular formula C23H32N2O3Si and a molecular weight of 412.61 g/mol. Its IUPAC name is [3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane.

Molecular Properties

Compound Name[3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane
PubChem CID68907182
Molecular FormulaC23H32N2O3Si
Molecular Weight412.61 g/mol
Exact Mass412.22
IUPAC Name[3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane
SMILESCC.CC(C)[Si](C)(C)OCc1cccc(-c2cc(C#N)cc(CNC(=O)O)c2)c1
InChIInChI=1S/C21H26N2O3Si.C2H6/c1-15(2)27(3,4)26-14-16-6-5-7-19(9-16)20-10-17(12-22)8-18(11-20)13-23-21(24)25;1-2/h5-11,15,23H,13-14H2,1-4H3,(H,24,25);1-2H3
InChIKeyNQIOGKUOQTYYNF-UHFFFAOYSA-N
XLogP6.15
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorophenyl]methylcarbamic acid
CID 68910061
[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid
CID 68909307
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
CID 107028199
methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate
CID 70156644
[3-(furan-3-yl)phenyl]methylcarbamic acid
CID 86653352
1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338023
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid
CID 70842739
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
2-cyano-N-[(3-cyanophenyl)methyl]-3-methylbutanamide
CID 62312798
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352

Frequently Asked Questions

What is the IUPAC name of [3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane?
The IUPAC name of [3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane (CID 68907182) is [3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane.
What is the SMILES notation for [3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane?
The canonical SMILES for [3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane is CC.CC(C)[Si](C)(C)OCc1cccc(-c2cc(C#N)cc(CNC(=O)O)c2)c1.
What is the InChIKey of [3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane?
The InChIKey is NQIOGKUOQTYYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3Si.C2H6/c1-15(2)27(3,4)26-14-16-6-5-7-19(9-16)20-10-17(12-22)8-18(11-20)13-23-21(24)25;1-2/h5-11,15,23H,13-14H2,1-4H3,(H,24,25);1-2H3.
What are the key properties of [3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane?
[3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane has a molecular weight of 412.61 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane is sourced from PubChem (CID 68907182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).