N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide

C28H32Cl2N2O3Si — CID 23018608

IUPACN-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCCC(CNC(=O)c1c(O)c(C#N)cc2ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H32Cl2N2O3Si/c1-28(2,3)36(4,5)35-13-12-20(18-10-11-23(29)24(30)15-18)17-32-27(34)25-22-9-7-6-8-19(22)14-21(16-31)26(25)33/h6-11,14-15,20,33H,12-13,17H2,1-5H3,(H,32,34)
InChIKeyKGXJLPSCVKIDKK-UHFFFAOYSA-N
MW543.57 g/mol
LogP7.65
Rot. Bonds8

About N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide

N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide (PubChem CID 23018608) has the molecular formula C28H32Cl2N2O3Si and a molecular weight of 543.57 g/mol. Its IUPAC name is N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide
PubChem CID23018608
Molecular FormulaC28H32Cl2N2O3Si
Molecular Weight543.57 g/mol
Exact Mass542.16
IUPAC NameN-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCCC(CNC(=O)c1c(O)c(C#N)cc2ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H32Cl2N2O3Si/c1-28(2,3)36(4,5)35-13-12-20(18-10-11-23(29)24(30)15-18)17-32-27(34)25-22-9-7-6-8-19(22)14-21(16-31)26(25)33/h6-11,14-15,20,33H,12-13,17H2,1-5H3,(H,32,34)
InChIKeyKGXJLPSCVKIDKK-UHFFFAOYSA-N
XLogP7.65
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-naphthalene-2-carboxamide
CID 481488
N-[(3,4-dichlorophenyl)methyl]-1-hydroxy-N-propan-2-ylnaphthalene-2-carboxamide
CID 127053277
3-cyano-N-[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 9891482
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 9915191
3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 10143528
3-cyano-N-[2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 17950347
[3-Cyano-1-[[2-(3,4-dichlorophenyl)-4-hydroxybutyl]carbamoyl]naphthalen-2-yl] methanesulfonate
CID 9827559
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-methoxynaphthalene-1-carboxamide
CID 9871589
N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 9912549
3-cyano-N-[2-(3,4-dichlorophenyl)-4-[methyl(prop-2-enyl)amino]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 9936125
3-cyano-N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 9955740
3-cyano-N-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 9956344

Frequently Asked Questions

What is the IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide?
The IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide (CID 23018608) is N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide.
What is the SMILES notation for N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide?
The canonical SMILES for N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide is CC(C)(C)[Si](C)(C)OCCC(CNC(=O)c1c(O)c(C#N)cc2ccccc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide?
The InChIKey is KGXJLPSCVKIDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N2O3Si/c1-28(2,3)36(4,5)35-13-12-20(18-10-11-23(29)24(30)15-18)17-32-27(34)25-22-9-7-6-8-19(22)14-21(16-31)26(25)33/h6-11,14-15,20,33H,12-13,17H2,1-5H3,(H,32,34).
What are the key properties of N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide?
N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide has a molecular weight of 543.57 g/mol, XLogP of 7.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide is sourced from PubChem (CID 23018608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).