3-[4-[bis(2,4,4-trimethyl-3-silyloxypentan-2-yl)amino]phenyl]prop-2-enal

C25H45NO3Si2 — CID 123879974

IUPAC3-[4-[bis(2,4,4-trimethyl-3-silyloxypentan-2-yl)amino]phenyl]prop-2-enal
SMILESCC(C)(C)C(O[SiH3])C(C)(C)N(c1ccc(C=CC=O)cc1)C(C)(C)C(O[SiH3])C(C)(C)C
InChIInChI=1S/C25H45NO3Si2/c1-22(2,3)20(28-30)24(7,8)26(25(9,10)21(29-31)23(4,5)6)19-15-13-18(14-16-19)12-11-17-27/h11-17,20-21H,1-10,30-31H3
InChIKeySSVGGPLCSGPQHV-UHFFFAOYSA-N
MW463.81 g/mol
LogP3.69
Rot. Bonds9

About 3-[4-[bis(2,4,4-trimethyl-3-silyloxypentan-2-yl)amino]phenyl]prop-2-enal

3-[4-[bis(2,4,4-trimethyl-3-silyloxypentan-2-yl)amino]phenyl]prop-2-enal (PubChem CID 123879974) has the molecular formula C25H45NO3Si2 and a molecular weight of 463.81 g/mol. Its IUPAC name is 3-[4-[bis(2,4,4-trimethyl-3-silyloxypentan-2-yl)amino]phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[4-[bis(2,4,4-trimethyl-3-silyloxypentan-2-yl)amino]phenyl]prop-2-enal
PubChem CID123879974
Molecular FormulaC25H45NO3Si2
Molecular Weight463.81 g/mol
Exact Mass463.29
IUPAC Name3-[4-[bis(2,4,4-trimethyl-3-silyloxypentan-2-yl)amino]phenyl]prop-2-enal
SMILESCC(C)(C)C(O[SiH3])C(C)(C)N(c1ccc(C=CC=O)cc1)C(C)(C)C(O[SiH3])C(C)(C)C
InChIInChI=1S/C25H45NO3Si2/c1-22(2,3)20(28-30)24(7,8)26(25(9,10)21(29-31)23(4,5)6)19-15-13-18(14-16-19)12-11-17-27/h11-17,20-21H,1-10,30-31H3
InChIKeySSVGGPLCSGPQHV-UHFFFAOYSA-N
XLogP3.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.81
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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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Related Compounds

(E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal
CID 58898607
(E)-3-[4-[(1E,3E,5E)-6-[4-[(E)-3-oxoprop-1-enyl]phenyl]hexa-1,3,5-trienyl]phenyl]prop-2-enal
CID 10427370
3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]prop-2-enal
CID 139740845
3-[4-(methoxymethyl)phenyl]prop-2-enal
CID 79330682
3-(4-phosphanylphenyl)prop-2-enal
CID 142052620
(E)-3-(4-phosphanylphenyl)prop-2-enal
CID 90084766
(Z)-3-(4-hydroxyphenyl)prop-2-enal
CID 57400876
(Z)-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 122129912
3-phenylprop-2-enal;propan-2-ol
CID 158457423
3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal
CID 91134747
2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal
CID 146635918
alumane;(E)-3-phenylprop-2-enal
CID 173462374

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2,4,4-trimethyl-3-silyloxypentan-2-yl)amino]phenyl]prop-2-enal?
The IUPAC name of 3-[4-[bis(2,4,4-trimethyl-3-silyloxypentan-2-yl)amino]phenyl]prop-2-enal (CID 123879974) is 3-[4-[bis(2,4,4-trimethyl-3-silyloxypentan-2-yl)amino]phenyl]prop-2-enal.
What is the SMILES notation for 3-[4-[bis(2,4,4-trimethyl-3-silyloxypentan-2-yl)amino]phenyl]prop-2-enal?
The canonical SMILES for 3-[4-[bis(2,4,4-trimethyl-3-silyloxypentan-2-yl)amino]phenyl]prop-2-enal is CC(C)(C)C(O[SiH3])C(C)(C)N(c1ccc(C=CC=O)cc1)C(C)(C)C(O[SiH3])C(C)(C)C.
What is the InChIKey of 3-[4-[bis(2,4,4-trimethyl-3-silyloxypentan-2-yl)amino]phenyl]prop-2-enal?
The InChIKey is SSVGGPLCSGPQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO3Si2/c1-22(2,3)20(28-30)24(7,8)26(25(9,10)21(29-31)23(4,5)6)19-15-13-18(14-16-19)12-11-17-27/h11-17,20-21H,1-10,30-31H3.
What are the key properties of 3-[4-[bis(2,4,4-trimethyl-3-silyloxypentan-2-yl)amino]phenyl]prop-2-enal?
3-[4-[bis(2,4,4-trimethyl-3-silyloxypentan-2-yl)amino]phenyl]prop-2-enal has a molecular weight of 463.81 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2,4,4-trimethyl-3-silyloxypentan-2-yl)amino]phenyl]prop-2-enal is sourced from PubChem (CID 123879974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).