4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide

C37H44N2O4Si — CID 142672502

IUPAC4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide
SMILESCC(C)(C)c1ccc(NC(=O)C(=Cc2ccc(C(=O)NO[Si](C)(C)C(C)(C)C)cc2)COc2cccc3ccccc23)cc1
InChIInChI=1S/C37H44N2O4Si/c1-36(2,3)30-20-22-31(23-21-30)38-34(40)29(25-42-33-15-11-13-27-12-9-10-14-32(27)33)24-26-16-18-28(19-17-26)35(41)39-43-44(7,8)37(4,5)6/h9-24H,25H2,1-8H3,(H,38,40)(H,39,41)
InChIKeyDKVOICOIPXMJEU-UHFFFAOYSA-N
MW608.86 g/mol
LogP8.90
Rot. Bonds9

About 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide

4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide (PubChem CID 142672502) has the molecular formula C37H44N2O4Si and a molecular weight of 608.86 g/mol. Its IUPAC name is 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide.

Molecular Properties

Compound Name4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide
PubChem CID142672502
Molecular FormulaC37H44N2O4Si
Molecular Weight608.86 g/mol
Exact Mass608.31
IUPAC Name4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide
SMILESCC(C)(C)c1ccc(NC(=O)C(=Cc2ccc(C(=O)NO[Si](C)(C)C(C)(C)C)cc2)COc2cccc3ccccc23)cc1
InChIInChI=1S/C37H44N2O4Si/c1-36(2,3)30-20-22-31(23-21-30)38-34(40)29(25-42-33-15-11-13-27-12-9-10-14-32(27)33)24-26-16-18-28(19-17-26)35(41)39-43-44(7,8)37(4,5)6/h9-24H,25H2,1-8H3,(H,38,40)(H,39,41)
InChIKeyDKVOICOIPXMJEU-UHFFFAOYSA-N
XLogP8.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.86
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid
CID 142672562
N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide
CID 142672572
methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 142672521
N-hydroxy-4-[(E)-3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide
CID 24898347
4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 91437056
methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate
CID 66986986
N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide
CID 142687471
methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate
CID 66987062
4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 118339112
N-hydroxy-4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzamide
CID 142687448
N-[4-[[(2-naphthalen-1-yloxyacetyl)amino]carbamoyl]phenyl]benzamide
CID 3297600
methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 59245026

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide?
The IUPAC name of 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide (CID 142672502) is 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide.
What is the SMILES notation for 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide?
The canonical SMILES for 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide is CC(C)(C)c1ccc(NC(=O)C(=Cc2ccc(C(=O)NO[Si](C)(C)C(C)(C)C)cc2)COc2cccc3ccccc23)cc1.
What is the InChIKey of 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide?
The InChIKey is DKVOICOIPXMJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O4Si/c1-36(2,3)30-20-22-31(23-21-30)38-34(40)29(25-42-33-15-11-13-27-12-9-10-14-32(27)33)24-26-16-18-28(19-17-26)35(41)39-43-44(7,8)37(4,5)6/h9-24H,25H2,1-8H3,(H,38,40)(H,39,41).
What are the key properties of 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide?
4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide has a molecular weight of 608.86 g/mol, XLogP of 8.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide is sourced from PubChem (CID 142672502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).