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

C21H16ClF2NO4 — CID 90393665

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-ethyl-2-methylfuran-3-carboxamide
SMILESCCc1coc(C)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C21H16ClF2NO4/c1-3-12-10-27-11(2)19(12)20(26)25-14-6-4-13(5-7-14)15-8-17-18(9-16(15)22)29-21(23,24)28-17/h4-10H,3H2,1-2H3,(H,25,26)
InChIKeyDNBOKJLQBUWQOI-UHFFFAOYSA-N
MW419.81 g/mol
LogP6.04
Rot. Bonds4

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

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-ethyl-2-methylfuran-3-carboxamide (PubChem CID 90393665) has the molecular formula C21H16ClF2NO4 and a molecular weight of 419.81 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-ethyl-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-ethyl-2-methylfuran-3-carboxamide
PubChem CID90393665
Molecular FormulaC21H16ClF2NO4
Molecular Weight419.81 g/mol
Exact Mass419.07
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-ethyl-2-methylfuran-3-carboxamide
SMILESCCc1coc(C)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C21H16ClF2NO4/c1-3-12-10-27-11(2)19(12)20(26)25-14-6-4-13(5-7-14)15-8-17-18(9-16(15)22)29-21(23,24)28-17/h4-10H,3H2,1-2H3,(H,25,26)
InChIKeyDNBOKJLQBUWQOI-UHFFFAOYSA-N
XLogP6.04
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.81
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-ethyl-2-methylfuran-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-ethyl-2-methylfuran-3-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-ethyl-2-methylfuran-3-carboxamide (CID 90393665) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-ethyl-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-ethyl-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-ethyl-2-methylfuran-3-carboxamide is CCc1coc(C)c1C(=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]-4-ethyl-2-methylfuran-3-carboxamide?
The InChIKey is DNBOKJLQBUWQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO4/c1-3-12-10-27-11(2)19(12)20(26)25-14-6-4-13(5-7-14)15-8-17-18(9-16(15)22)29-21(23,24)28-17/h4-10H,3H2,1-2H3,(H,25,26).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-ethyl-2-methylfuran-3-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-ethyl-2-methylfuran-3-carboxamide has a molecular weight of 419.81 g/mol, XLogP of 6.04, 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]-4-ethyl-2-methylfuran-3-carboxamide is sourced from PubChem (CID 90393665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).