3-[2-(2-chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide

C23H16ClFN2O3 — CID 143636945

IUPAC3-[2-(2-chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide
SMILESCNc1c(C(=O)c2ccc(F)cc2Cl)oc2cc(-c3cccc(C(N)=O)c3)ccc12
InChIInChI=1S/C23H16ClFN2O3/c1-27-20-17-7-5-13(12-3-2-4-14(9-12)23(26)29)10-19(17)30-22(20)21(28)16-8-6-15(25)11-18(16)24/h2-11,27H,1H3,(H2,26,29)
InChIKeySXHMSZLHGDJAKS-UHFFFAOYSA-N
MW422.84 g/mol
LogP5.26
Rot. Bonds5

About 3-[2-(2-chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide

3-[2-(2-chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide (PubChem CID 143636945) has the molecular formula C23H16ClFN2O3 and a molecular weight of 422.84 g/mol. Its IUPAC name is 3-[2-(2-chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide.

Molecular Properties

Compound Name3-[2-(2-chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide
PubChem CID143636945
Molecular FormulaC23H16ClFN2O3
Molecular Weight422.84 g/mol
Exact Mass422.08
IUPAC Name3-[2-(2-chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide
SMILESCNc1c(C(=O)c2ccc(F)cc2Cl)oc2cc(-c3cccc(C(N)=O)c3)ccc12
InChIInChI=1S/C23H16ClFN2O3/c1-27-20-17-7-5-13(12-3-2-4-14(9-12)23(26)29)10-19(17)30-22(20)21(28)16-8-6-15(25)11-18(16)24/h2-11,27H,1H3,(H2,26,29)
InChIKeySXHMSZLHGDJAKS-UHFFFAOYSA-N
XLogP5.26
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.84
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dichlorophenyl)-[3-(methylamino)-6-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone
CID 59691962
1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea
CID 59692047
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
[6-(3-aminophenyl)-3-(trifluoromethyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
CID 68512566
(2,4-dichlorophenyl)-[3-methyl-6-(3-nitrophenyl)-1-benzofuran-2-yl]methanone
CID 68692023
3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]benzonitrile
CID 59692002
5-(3-carbamoylphenyl)-2-chlorobenzoic acid
CID 53226144
(2,4-dichlorophenyl)-(3-methyl-6-pyridin-2-yl-1-benzofuran-2-yl)methanone
CID 68512766
3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile
CID 68513579
1-[2-chloro-4-(3-fluorophenyl)phenyl]ethanone
CID 82770292
(2-chloro-4-fluorophenyl)-(3-propylphenyl)methanone
CID 116543192
[3-amino-6-(3-chlorophenyl)-1-benzofuran-2-yl]-(2,4-dimethylphenyl)methanone
CID 59691982

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide?
The IUPAC name of 3-[2-(2-chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide (CID 143636945) is 3-[2-(2-chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide.
What is the SMILES notation for 3-[2-(2-chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide?
The canonical SMILES for 3-[2-(2-chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide is CNc1c(C(=O)c2ccc(F)cc2Cl)oc2cc(-c3cccc(C(N)=O)c3)ccc12.
What is the InChIKey of 3-[2-(2-chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide?
The InChIKey is SXHMSZLHGDJAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O3/c1-27-20-17-7-5-13(12-3-2-4-14(9-12)23(26)29)10-19(17)30-22(20)21(28)16-8-6-15(25)11-18(16)24/h2-11,27H,1H3,(H2,26,29).
What are the key properties of 3-[2-(2-chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide?
3-[2-(2-chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide has a molecular weight of 422.84 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide is sourced from PubChem (CID 143636945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).