N-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide

C27H29ClN2O2 — CID 2341202

IUPACN-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide
SMILESCC(C)(C)c1ccc(-c2oc(NC(=O)CCl)c(C#N)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H29ClN2O2/c1-26(2,3)19-11-7-17(8-12-19)23-21(16-29)25(30-22(31)15-28)32-24(23)18-9-13-20(14-10-18)27(4,5)6/h7-14H,15H2,1-6H3,(H,30,31)
InChIKeyDFHAPSDYAJQNOT-UHFFFAOYSA-N
MW448.99 g/mol
LogP7.26
Rot. Bonds4

About N-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide

N-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide (PubChem CID 2341202) has the molecular formula C27H29ClN2O2 and a molecular weight of 448.99 g/mol. Its IUPAC name is N-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide
PubChem CID2341202
Molecular FormulaC27H29ClN2O2
Molecular Weight448.99 g/mol
Exact Mass448.19
IUPAC NameN-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide
SMILESCC(C)(C)c1ccc(-c2oc(NC(=O)CCl)c(C#N)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H29ClN2O2/c1-26(2,3)19-11-7-17(8-12-19)23-21(16-29)25(30-22(31)15-28)32-24(23)18-9-13-20(14-10-18)27(4,5)6/h7-14H,15H2,1-6H3,(H,30,31)
InChIKeyDFHAPSDYAJQNOT-UHFFFAOYSA-N
XLogP7.26
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3-cyano-4,5-diphenylfuran-2-yl)acetamide
CID 3550941
N-(3-cyano-4,5-diphenylfuran-2-yl)-4-methylbenzamide
CID 108757664
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-phenylsulfanylacetamide
CID 2234351
2-chloro-N-(3-cyano-4,5-dithiophen-2-ylfuran-2-yl)acetamide
CID 2392283
4-chloro-N-[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl]benzamide
CID 108757677
N-(3-cyano-4,5-diphenylfuran-2-yl)-3-(4-methylphenoxy)propanamide
CID 108802771
N-(3-cyano-4,5-diphenylfuran-2-yl)-2,2,2-trifluoroacetamide
CID 1102939
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-(3,4-dimethylphenoxy)acetamide
CID 108757727
3-(2-chlorophenoxy)-N-(3-cyano-4,5-diphenylfuran-2-yl)propanamide
CID 108802318
2-bromo-N-(3-cyano-4,5-diphenylfuran-2-yl)propanamide
CID 108757660
2-(1-adamantyl)-N-(3-cyano-4,5-diphenylfuran-2-yl)acetamide
CID 108757680
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 23993962

Frequently Asked Questions

What is the IUPAC name of N-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide?
The IUPAC name of N-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide (CID 2341202) is N-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide.
What is the SMILES notation for N-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide?
The canonical SMILES for N-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide is CC(C)(C)c1ccc(-c2oc(NC(=O)CCl)c(C#N)c2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide?
The InChIKey is DFHAPSDYAJQNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O2/c1-26(2,3)19-11-7-17(8-12-19)23-21(16-29)25(30-22(31)15-28)32-24(23)18-9-13-20(14-10-18)27(4,5)6/h7-14H,15H2,1-6H3,(H,30,31).
What are the key properties of N-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide?
N-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide has a molecular weight of 448.99 g/mol, XLogP of 7.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide is sourced from PubChem (CID 2341202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).