(2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide

C26H22FNO4 — CID 41137460

IUPAC(2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc1C
InChIInChI=1S/C26H22FNO4/c1-15-8-13-20(14-16(15)2)31-17(3)26(30)28-23-21-6-4-5-7-22(21)32-25(23)24(29)18-9-11-19(27)12-10-18/h4-14,17H,1-3H3,(H,28,30)/t17-/m0/s1
InChIKeyAVSZWLUGRCHZCB-KRWDZBQOSA-N
MW431.46 g/mol
LogP5.83
Rot. Bonds6

About (2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide

(2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide (PubChem CID 41137460) has the molecular formula C26H22FNO4 and a molecular weight of 431.46 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide
PubChem CID41137460
Molecular FormulaC26H22FNO4
Molecular Weight431.46 g/mol
Exact Mass431.15
IUPAC Name(2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc1C
InChIInChI=1S/C26H22FNO4/c1-15-8-13-20(14-16(15)2)31-17(3)26(30)28-23-21-6-4-5-7-22(21)32-25(23)24(29)18-9-11-19(27)12-10-18/h4-14,17H,1-3H3,(H,28,30)/t17-/m0/s1
InChIKeyAVSZWLUGRCHZCB-KRWDZBQOSA-N
XLogP5.83
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-(4-fluorophenoxy)propanamide
CID 18848079
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(4-fluorophenoxy)propanamide
CID 18848000
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-(4-methoxybenzoyl)-1-benzofuran-3-yl]propanamide
CID 3445863
N-(2-benzoyl-1-benzofuran-3-yl)-2-(4-propan-2-ylphenoxy)propanamide
CID 3446005
2-(4-tert-butylphenoxy)-N-[2-(4-methoxybenzoyl)-1-benzofuran-3-yl]propanamide
CID 3445869
(2R)-2-(2,3-dimethylphenoxy)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]propanamide
CID 41137494
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-(4-fluorophenoxy)butanamide
CID 4550795
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(4-propan-2-ylphenoxy)propanamide
CID 19114881
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(2,3-dimethylphenoxy)propanamide
CID 19114858
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(2,3-dimethylphenoxy)propanamide
CID 18848009
N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-2-(4-methylphenoxy)acetamide
CID 5192279
N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-methylbenzamide
CID 4072165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide?
The IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide (CID 41137460) is (2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide is Cc1ccc(O[C@@H](C)C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide?
The InChIKey is AVSZWLUGRCHZCB-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22FNO4/c1-15-8-13-20(14-16(15)2)31-17(3)26(30)28-23-21-6-4-5-7-22(21)32-25(23)24(29)18-9-11-19(27)12-10-18/h4-14,17H,1-3H3,(H,28,30)/t17-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide?
(2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide has a molecular weight of 431.46 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide is sourced from PubChem (CID 41137460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).