5-tert-butyl-N-(5,7-difluoro-2-pentanoyl-1-benzofuran-3-yl)furan-2-carboxamide

C22H23F2NO4 — CID 143084368

IUPAC5-tert-butyl-N-(5,7-difluoro-2-pentanoyl-1-benzofuran-3-yl)furan-2-carboxamide
SMILESCCCCC(=O)c1oc2c(F)cc(F)cc2c1NC(=O)c1ccc(C(C)(C)C)o1
InChIInChI=1S/C22H23F2NO4/c1-5-6-7-15(26)20-18(13-10-12(23)11-14(24)19(13)29-20)25-21(27)16-8-9-17(28-16)22(2,3)4/h8-11H,5-7H2,1-4H3,(H,25,27)
InChIKeyPNVGYTTWIGMSJR-UHFFFAOYSA-N
MW403.43 g/mol
LogP6.23
Rot. Bonds6

About 5-tert-butyl-N-(5,7-difluoro-2-pentanoyl-1-benzofuran-3-yl)furan-2-carboxamide

5-tert-butyl-N-(5,7-difluoro-2-pentanoyl-1-benzofuran-3-yl)furan-2-carboxamide (PubChem CID 143084368) has the molecular formula C22H23F2NO4 and a molecular weight of 403.43 g/mol. Its IUPAC name is 5-tert-butyl-N-(5,7-difluoro-2-pentanoyl-1-benzofuran-3-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(5,7-difluoro-2-pentanoyl-1-benzofuran-3-yl)furan-2-carboxamide
PubChem CID143084368
Molecular FormulaC22H23F2NO4
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name5-tert-butyl-N-(5,7-difluoro-2-pentanoyl-1-benzofuran-3-yl)furan-2-carboxamide
SMILESCCCCC(=O)c1oc2c(F)cc(F)cc2c1NC(=O)c1ccc(C(C)(C)C)o1
InChIInChI=1S/C22H23F2NO4/c1-5-6-7-15(26)20-18(13-10-12(23)11-14(24)19(13)29-20)25-21(27)16-8-9-17(28-16)22(2,3)4/h8-11H,5-7H2,1-4H3,(H,25,27)
InChIKeyPNVGYTTWIGMSJR-UHFFFAOYSA-N
XLogP6.23
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(5,7-difluoro-2-pentanoyl-1-benzofuran-3-yl)furan-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-(5,7-difluoro-2-pentanoyl-1-benzofuran-3-yl)furan-2-carboxamide (CID 143084368) is 5-tert-butyl-N-(5,7-difluoro-2-pentanoyl-1-benzofuran-3-yl)furan-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(5,7-difluoro-2-pentanoyl-1-benzofuran-3-yl)furan-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(5,7-difluoro-2-pentanoyl-1-benzofuran-3-yl)furan-2-carboxamide is CCCCC(=O)c1oc2c(F)cc(F)cc2c1NC(=O)c1ccc(C(C)(C)C)o1.
What is the InChIKey of 5-tert-butyl-N-(5,7-difluoro-2-pentanoyl-1-benzofuran-3-yl)furan-2-carboxamide?
The InChIKey is PNVGYTTWIGMSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO4/c1-5-6-7-15(26)20-18(13-10-12(23)11-14(24)19(13)29-20)25-21(27)16-8-9-17(28-16)22(2,3)4/h8-11H,5-7H2,1-4H3,(H,25,27).
What are the key properties of 5-tert-butyl-N-(5,7-difluoro-2-pentanoyl-1-benzofuran-3-yl)furan-2-carboxamide?
5-tert-butyl-N-(5,7-difluoro-2-pentanoyl-1-benzofuran-3-yl)furan-2-carboxamide has a molecular weight of 403.43 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(5,7-difluoro-2-pentanoyl-1-benzofuran-3-yl)furan-2-carboxamide is sourced from PubChem (CID 143084368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).