N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-3-chloropropanamide

C20H15BrClNO3 — CID 23111366

IUPACN-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-3-chloropropanamide
SMILESO=C(CCCl)Nc1c(C(=O)/C=C/c2ccccc2)oc2ccc(Br)cc12
InChIInChI=1S/C20H15BrClNO3/c21-14-7-9-17-15(12-14)19(23-18(25)10-11-22)20(26-17)16(24)8-6-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,23,25)/b8-6+
InChIKeyMNMJGNQUSUSMOH-SOFGYWHQSA-N
MW432.70 g/mol
LogP5.66
Rot. Bonds6

About N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-3-chloropropanamide

N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-3-chloropropanamide (PubChem CID 23111366) has the molecular formula C20H15BrClNO3 and a molecular weight of 432.70 g/mol. Its IUPAC name is N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-3-chloropropanamide.

Molecular Properties

Compound NameN-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-3-chloropropanamide
PubChem CID23111366
Molecular FormulaC20H15BrClNO3
Molecular Weight432.70 g/mol
Exact Mass430.99
IUPAC NameN-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-3-chloropropanamide
SMILESO=C(CCCl)Nc1c(C(=O)/C=C/c2ccccc2)oc2ccc(Br)cc12
InChIInChI=1S/C20H15BrClNO3/c21-14-7-9-17-15(12-14)19(23-18(25)10-11-22)20(26-17)16(24)8-6-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,23,25)/b8-6+
InChIKeyMNMJGNQUSUSMOH-SOFGYWHQSA-N
XLogP5.66
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.70
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide
CID 89128190
5-bromo-2-(3-phenylprop-2-enoyl)-1-benzofuran-3-carboxamide
CID 69072005
1-(5-bromo-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 71848316
N-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-bromo-1-benzofuran-3-yl]benzamide
CID 177442673
3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide
CID 7501910
3-(3-chloropropanoylamino)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 7159781
N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]pentanamide
CID 4289356
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate
CID 566805
N-[5-bromo-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-2-pyrrolidin-1-ylacetamide
CID 1254089
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one
CID 164686713

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-3-chloropropanamide?
The IUPAC name of N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-3-chloropropanamide (CID 23111366) is N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-3-chloropropanamide.
What is the SMILES notation for N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-3-chloropropanamide?
The canonical SMILES for N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-3-chloropropanamide is O=C(CCCl)Nc1c(C(=O)/C=C/c2ccccc2)oc2ccc(Br)cc12.
What is the InChIKey of N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-3-chloropropanamide?
The InChIKey is MNMJGNQUSUSMOH-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H15BrClNO3/c21-14-7-9-17-15(12-14)19(23-18(25)10-11-22)20(26-17)16(24)8-6-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,23,25)/b8-6+.
What are the key properties of N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-3-chloropropanamide?
N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-3-chloropropanamide has a molecular weight of 432.70 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-3-chloropropanamide is sourced from PubChem (CID 23111366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).