N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide

C25H18FNO3 — CID 3445612

IUPACN-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc1
InChIInChI=1S/C25H18FNO3/c1-16-6-8-17(9-7-16)10-15-22(28)27-23-20-4-2-3-5-21(20)30-25(23)24(29)18-11-13-19(26)14-12-18/h2-15H,1H3,(H,27,28)
InChIKeyNJWGXRVOZUJNPH-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.76
Rot. Bonds5

About N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide

N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 3445612) has the molecular formula C25H18FNO3 and a molecular weight of 399.42 g/mol. Its IUPAC name is N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID3445612
Molecular FormulaC25H18FNO3
Molecular Weight399.42 g/mol
Exact Mass399.13
IUPAC NameN-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc1
InChIInChI=1S/C25H18FNO3/c1-16-6-8-17(9-7-16)10-15-22(28)27-23-20-4-2-3-5-21(20)30-25(23)24(29)18-11-13-19(26)14-12-18/h2-15H,1H3,(H,27,28)
InChIKeyNJWGXRVOZUJNPH-UHFFFAOYSA-N
XLogP5.76
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide
CID 1341670
N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-methylbenzamide
CID 4072165
N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-2-(4-methylphenoxy)acetamide
CID 5192279
(E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide
CID 19114821
N-(3-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzofuran-2-carboxamide
CID 93153212
N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]thiophene-3-carboxamide
CID 52904616
N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]thiophene-2-carboxamide
CID 4065338
3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
CID 16814881
(E)-N-dibenzofuran-2-yl-3-(4-fluorophenyl)prop-2-enamide
CID 16552380
2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-methylphenyl)ethanone
CID 110825903
N-(3,4-difluorophenyl)-3-(3-phenylprop-2-enoylamino)-1-benzofuran-2-carboxamide
CID 71962835
(2S)-2-(3,4-dimethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]propanamide
CID 41137460

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide (CID 3445612) is N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(C=CC(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc1.
What is the InChIKey of N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is NJWGXRVOZUJNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FNO3/c1-16-6-8-17(9-7-16)10-15-22(28)27-23-20-4-2-3-5-21(20)30-25(23)24(29)18-11-13-19(26)14-12-18/h2-15H,1H3,(H,27,28).
What are the key properties of N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide?
N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 399.42 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 3445612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).