4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid

C21H28ClNO4Si — CID 163932863

IUPAC4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(CNC(=O)C2C=CC(C(=O)O)=C(Cl)C2)c1
InChIInChI=1S/C21H28ClNO4Si/c1-21(2,3)28(4,5)27-16-8-6-7-14(11-16)13-23-19(24)15-9-10-17(20(25)26)18(22)12-15/h6-11,15H,12-13H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyRKEJJQLTHFNCCP-UHFFFAOYSA-N
MW422.00 g/mol
LogP4.84
Rot. Bonds6

About 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid

4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 163932863) has the molecular formula C21H28ClNO4Si and a molecular weight of 422.00 g/mol. Its IUPAC name is 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID163932863
Molecular FormulaC21H28ClNO4Si
Molecular Weight422.00 g/mol
Exact Mass421.15
IUPAC Name4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(CNC(=O)C2C=CC(C(=O)O)=C(Cl)C2)c1
InChIInChI=1S/C21H28ClNO4Si/c1-21(2,3)28(4,5)27-16-8-6-7-14(11-16)13-23-19(24)15-9-10-17(20(25)26)18(22)12-15/h6-11,15H,12-13H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyRKEJJQLTHFNCCP-UHFFFAOYSA-N
XLogP4.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.00
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid (CID 163932863) is 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid is CC(C)(C)[Si](C)(C)Oc1cccc(CNC(=O)C2C=CC(C(=O)O)=C(Cl)C2)c1.
What is the InChIKey of 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is RKEJJQLTHFNCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO4Si/c1-21(2,3)28(4,5)27-16-8-6-7-14(11-16)13-23-19(24)15-9-10-17(20(25)26)18(22)12-15/h6-11,15H,12-13H2,1-5H3,(H,23,24)(H,25,26).
What are the key properties of 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid?
4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 422.00 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 163932863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).