3-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-phthalazin-2-yl]prop-2-enal

C23H28N2O2Si — CID 54228455

IUPAC3-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-phthalazin-2-yl]prop-2-enal
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C2c3ccccc3C=NN2C=CC=O)cc1
InChIInChI=1S/C23H28N2O2Si/c1-23(2,3)28(4,5)27-20-13-11-18(12-14-20)22-21-10-7-6-9-19(21)17-24-25(22)15-8-16-26/h6-17,22H,1-5H3
InChIKeyQHNDYVDFURSCLU-UHFFFAOYSA-N
MW392.58 g/mol
LogP5.52
Rot. Bonds5

About 3-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-phthalazin-2-yl]prop-2-enal

3-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-phthalazin-2-yl]prop-2-enal (PubChem CID 54228455) has the molecular formula C23H28N2O2Si and a molecular weight of 392.58 g/mol. Its IUPAC name is 3-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-phthalazin-2-yl]prop-2-enal.

Molecular Properties

Compound Name3-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-phthalazin-2-yl]prop-2-enal
PubChem CID54228455
Molecular FormulaC23H28N2O2Si
Molecular Weight392.58 g/mol
Exact Mass392.19
IUPAC Name3-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-phthalazin-2-yl]prop-2-enal
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C2c3ccccc3C=NN2C=CC=O)cc1
InChIInChI=1S/C23H28N2O2Si/c1-23(2,3)28(4,5)27-20-13-11-18(12-14-20)22-21-10-7-6-9-19(21)17-24-25(22)15-8-16-26/h6-17,22H,1-5H3
InChIKeyQHNDYVDFURSCLU-UHFFFAOYSA-N
XLogP5.52
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-phthalazin-2-yl]prop-2-enal?
The IUPAC name of 3-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-phthalazin-2-yl]prop-2-enal (CID 54228455) is 3-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-phthalazin-2-yl]prop-2-enal.
What is the SMILES notation for 3-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-phthalazin-2-yl]prop-2-enal?
The canonical SMILES for 3-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-phthalazin-2-yl]prop-2-enal is CC(C)(C)[Si](C)(C)Oc1ccc(C2c3ccccc3C=NN2C=CC=O)cc1.
What is the InChIKey of 3-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-phthalazin-2-yl]prop-2-enal?
The InChIKey is QHNDYVDFURSCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2Si/c1-23(2,3)28(4,5)27-20-13-11-18(12-14-20)22-21-10-7-6-9-19(21)17-24-25(22)15-8-16-26/h6-17,22H,1-5H3.
What are the key properties of 3-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-phthalazin-2-yl]prop-2-enal?
3-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-phthalazin-2-yl]prop-2-enal has a molecular weight of 392.58 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1H-phthalazin-2-yl]prop-2-enal is sourced from PubChem (CID 54228455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).