N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide

C22H17BrN2O4 — CID 89128190

IUPACN-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide
SMILESCC1ON=CC1C(=O)Nc1c(C(=O)/C=C/c2ccccc2)oc2ccc(Br)cc12
InChIInChI=1S/C22H17BrN2O4/c1-13-17(12-24-29-13)22(27)25-20-16-11-15(23)8-10-19(16)28-21(20)18(26)9-7-14-5-3-2-4-6-14/h2-13,17H,1H3,(H,25,27)/b9-7+
InChIKeyBBCSRQRVDUSVNL-VQHVLOKHSA-N
MW453.29 g/mol
LogP5.05
Rot. Bonds5

About N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide

N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide (PubChem CID 89128190) has the molecular formula C22H17BrN2O4 and a molecular weight of 453.29 g/mol. Its IUPAC name is N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide
PubChem CID89128190
Molecular FormulaC22H17BrN2O4
Molecular Weight453.29 g/mol
Exact Mass452.04
IUPAC NameN-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide
SMILESCC1ON=CC1C(=O)Nc1c(C(=O)/C=C/c2ccccc2)oc2ccc(Br)cc12
InChIInChI=1S/C22H17BrN2O4/c1-13-17(12-24-29-13)22(27)25-20-16-11-15(23)8-10-19(16)28-21(20)18(26)9-7-14-5-3-2-4-6-14/h2-13,17H,1H3,(H,25,27)/b9-7+
InChIKeyBBCSRQRVDUSVNL-VQHVLOKHSA-N
XLogP5.05
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.29
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]-3-chloropropanamide
CID 23111366
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
(5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 141244185
3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one
CID 164686713
5-bromo-3-methyl-N-pyridin-2-yl-1-benzofuran-2-carboxamide
CID 17461489
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
(E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide
CID 19114821
N-[4-[(E)-3-(3-methyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 34046952
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide?
The IUPAC name of 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) is N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide is CC1ON=CC1C(=O)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]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide?
The InChIKey is BBCSRQRVDUSVNL-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H17BrN2O4/c1-13-17(12-24-29-13)22(27)25-20-16-11-15(23)8-10-19(16)28-21(20)18(26)9-7-14-5-3-2-4-6-14/h2-13,17H,1H3,(H,25,27)/b9-7+.
What are the key properties of N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide?
N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide has a molecular weight of 453.29 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 89128190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).