N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-phenylfuran-3-carboxamide

C25H16ClF2NO4 — CID 90393675

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-phenylfuran-3-carboxamide
SMILESCc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C25H16ClF2NO4/c1-14-18(11-21(31-14)16-5-3-2-4-6-16)24(30)29-17-9-7-15(8-10-17)19-12-22-23(13-20(19)26)33-25(27,28)32-22/h2-13H,1H3,(H,29,30)
InChIKeyAIXXFCIJRPDEAR-UHFFFAOYSA-N
MW467.86 g/mol
LogP7.15
Rot. Bonds4

About N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-phenylfuran-3-carboxamide

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-phenylfuran-3-carboxamide (PubChem CID 90393675) has the molecular formula C25H16ClF2NO4 and a molecular weight of 467.86 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-phenylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-phenylfuran-3-carboxamide
PubChem CID90393675
Molecular FormulaC25H16ClF2NO4
Molecular Weight467.86 g/mol
Exact Mass467.07
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-phenylfuran-3-carboxamide
SMILESCc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C25H16ClF2NO4/c1-14-18(11-21(31-14)16-5-3-2-4-6-16)24(30)29-17-9-7-15(8-10-17)19-12-22-23(13-20(19)26)33-25(27,28)32-22/h2-13H,1H3,(H,29,30)
InChIKeyAIXXFCIJRPDEAR-UHFFFAOYSA-N
XLogP7.15
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.86
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-phenylfuran-3-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-phenylfuran-3-carboxamide (CID 90393675) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-phenylfuran-3-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-phenylfuran-3-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-phenylfuran-3-carboxamide is Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1.
What is the InChIKey of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-phenylfuran-3-carboxamide?
The InChIKey is AIXXFCIJRPDEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF2NO4/c1-14-18(11-21(31-14)16-5-3-2-4-6-16)24(30)29-17-9-7-15(8-10-17)19-12-22-23(13-20(19)26)33-25(27,28)32-22/h2-13H,1H3,(H,29,30).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-phenylfuran-3-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-phenylfuran-3-carboxamide has a molecular weight of 467.86 g/mol, XLogP of 7.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-phenylfuran-3-carboxamide is sourced from PubChem (CID 90393675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).