CID 66699527

C22H28NO3Si — CID 66699527

IUPAC—
SMILESCOc1ccc(C(O)c2ccc(C(O[Si](C)C)C(C)(C)C)cc2)cc1C#N
InChIInChI=1S/C22H28NO3Si/c1-22(2,3)21(26-27(5)6)16-9-7-15(8-10-16)20(24)17-11-12-19(25-4)18(13-17)14-23/h7-13,20-21,24H,1-6H3
InChIKeySUPABOPVVAATIB-UHFFFAOYSA-N
MW382.56 g/mol
LogP5.00
Rot. Bonds6

About CID 66699527

CID 66699527 (PubChem CID 66699527) has the molecular formula C22H28NO3Si and a molecular weight of 382.56 g/mol.

Molecular Properties

Compound NameCID 66699527
PubChem CID66699527
Molecular FormulaC22H28NO3Si
Molecular Weight382.56 g/mol
Exact Mass382.18
IUPAC Name—
SMILESCOc1ccc(C(O)c2ccc(C(O[Si](C)C)C(C)(C)C)cc2)cc1C#N
InChIInChI=1S/C22H28NO3Si/c1-22(2,3)21(26-27(5)6)16-9-7-15(8-10-16)20(24)17-11-12-19(25-4)18(13-17)14-23/h7-13,20-21,24H,1-6H3
InChIKeySUPABOPVVAATIB-UHFFFAOYSA-N
XLogP5.00
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-methoxy-5-pentan-3-ylbenzonitrile
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5-(1-chloroethyl)-2-methoxybenzonitrile
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4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899660
3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid
CID 84787331
5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile
CID 65340823
5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
CID 65420538
CID 22996193
CID 22996193
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile
CID 65340727
5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile
CID 117295608

Frequently Asked Questions

What is the IUPAC name of CID 66699527?
The IUPAC name of CID 66699527 (CID 66699527) is not available.
What is the SMILES notation for CID 66699527?
The canonical SMILES for CID 66699527 is COc1ccc(C(O)c2ccc(C(O[Si](C)C)C(C)(C)C)cc2)cc1C#N.
What is the InChIKey of CID 66699527?
The InChIKey is SUPABOPVVAATIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO3Si/c1-22(2,3)21(26-27(5)6)16-9-7-15(8-10-16)20(24)17-11-12-19(25-4)18(13-17)14-23/h7-13,20-21,24H,1-6H3.
What are the key properties of CID 66699527?
CID 66699527 has a molecular weight of 382.56 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66699527 is sourced from PubChem (CID 66699527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).