N-tert-butyl-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide

C16H17Cl2NO3 — CID 716996

IUPACN-tert-butyl-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C16H17Cl2NO3/c1-16(2,3)19-15(20)14-7-5-11(22-14)9-21-13-6-4-10(17)8-12(13)18/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyVZJQBEURZMGASD-UHFFFAOYSA-N
MW342.22 g/mol
LogP4.69
Rot. Bonds4

About N-tert-butyl-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide

N-tert-butyl-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 716996) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is N-tert-butyl-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide
PubChem CID716996
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC NameN-tert-butyl-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C16H17Cl2NO3/c1-16(2,3)19-15(20)14-7-5-11(22-14)9-21-13-6-4-10(17)8-12(13)18/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyVZJQBEURZMGASD-UHFFFAOYSA-N
XLogP4.69
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-tert-butyl-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide (CID 716996) is N-tert-butyl-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-tert-butyl-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-tert-butyl-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide is CC(C)(C)NC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of N-tert-butyl-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is VZJQBEURZMGASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-16(2,3)19-15(20)14-7-5-11(22-14)9-21-13-6-4-10(17)8-12(13)18/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of N-tert-butyl-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide?
N-tert-butyl-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 342.22 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 716996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).