(E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide

C25H18BrNO4 — CID 19114821

IUPAC(E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide
SMILESCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)/C=C/c2ccccc2)cc1Br
InChIInChI=1S/C25H18BrNO4/c1-30-21-13-12-17(15-19(21)26)24(29)25-23(18-9-5-6-10-20(18)31-25)27-22(28)14-11-16-7-3-2-4-8-16/h2-15H,1H3,(H,27,28)/b14-11+
InChIKeyFWTWHKCLIPSKQH-SDNWHVSQSA-N
MW476.33 g/mol
LogP6.09
Rot. Bonds6

About (E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide

(E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide (PubChem CID 19114821) has the molecular formula C25H18BrNO4 and a molecular weight of 476.33 g/mol. Its IUPAC name is (E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide
PubChem CID19114821
Molecular FormulaC25H18BrNO4
Molecular Weight476.33 g/mol
Exact Mass475.04
IUPAC Name(E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide
SMILESCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)/C=C/c2ccccc2)cc1Br
InChIInChI=1S/C25H18BrNO4/c1-30-21-13-12-17(15-19(21)26)24(29)25-23(18-9-5-6-10-20(18)31-25)27-22(28)14-11-16-7-3-2-4-8-16/h2-15H,1H3,(H,27,28)/b14-11+
InChIKeyFWTWHKCLIPSKQH-SDNWHVSQSA-N
XLogP6.09
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.33
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]thiophene-2-carboxamide
CID 19114824
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(4-chlorophenyl)acetamide
CID 139582504
2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(4-methoxyphenyl)ethanone
CID 110825684
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 19114863
(3-bromo-4-methoxyphenyl)-[3-[(2-methylphenyl)methylamino]-1-benzofuran-2-yl]methanone
CID 110827348
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(4-ethylphenoxy)acetamide
CID 19114877
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(4-propan-2-ylphenoxy)propanamide
CID 19114881
N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide
CID 3445612
N-(4-methoxyphenyl)-3-(3-phenylprop-2-enoylamino)-1-benzofuran-2-carboxamide
CID 7159740
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(2,3-dimethylphenoxy)propanamide
CID 19114858
(3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone
CID 110827505

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide (CID 19114821) is (E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide is COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)/C=C/c2ccccc2)cc1Br.
What is the InChIKey of (E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide?
The InChIKey is FWTWHKCLIPSKQH-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H18BrNO4/c1-30-21-13-12-17(15-19(21)26)24(29)25-23(18-9-5-6-10-20(18)31-25)27-22(28)14-11-16-7-3-2-4-8-16/h2-15H,1H3,(H,27,28)/b14-11+.
What are the key properties of (E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide?
(E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide has a molecular weight of 476.33 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 19114821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).