3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide

C23H16ClFN2O3 — CID 10287898

IUPAC3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1
InChIInChI=1S/C23H16ClFN2O3/c1-27-23(29)14-4-2-3-12(9-14)13-5-7-17-19(10-13)30-22(20(17)26)21(28)16-8-6-15(25)11-18(16)24/h2-11H,26H2,1H3,(H,27,29)
InChIKeyIWMKEWYQMHJHNH-UHFFFAOYSA-N
MW422.84 g/mol
LogP5.07
Rot. Bonds4

About 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide

3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide (PubChem CID 10287898) has the molecular formula C23H16ClFN2O3 and a molecular weight of 422.84 g/mol. Its IUPAC name is 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide
PubChem CID10287898
Molecular FormulaC23H16ClFN2O3
Molecular Weight422.84 g/mol
Exact Mass422.08
IUPAC Name3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1
InChIInChI=1S/C23H16ClFN2O3/c1-27-23(29)14-4-2-3-12(9-14)13-5-7-17-19(10-13)30-22(20(17)26)21(28)16-8-6-15(25)11-18(16)24/h2-11H,26H2,1H3,(H,27,29)
InChIKeyIWMKEWYQMHJHNH-UHFFFAOYSA-N
XLogP5.07
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.84
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide?
The IUPAC name of 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide (CID 10287898) is 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide?
The canonical SMILES for 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1.
What is the InChIKey of 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide?
The InChIKey is IWMKEWYQMHJHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O3/c1-27-23(29)14-4-2-3-12(9-14)13-5-7-17-19(10-13)30-22(20(17)26)21(28)16-8-6-15(25)11-18(16)24/h2-11H,26H2,1H3,(H,27,29).
What are the key properties of 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide?
3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide has a molecular weight of 422.84 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide is sourced from PubChem (CID 10287898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).