(E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide

C18H13BrN2O2 — CID 89128193

IUPAC(E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide
SMILESN#CC1Oc2ccc(Br)cc2C1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H13BrN2O2/c19-13-7-8-15-14(10-13)18(16(11-20)23-15)21-17(22)9-6-12-4-2-1-3-5-12/h1-10,16,18H,(H,21,22)/b9-6+
InChIKeyPNFMOIPHDQYHEJ-RMKNXTFCSA-N
MW369.22 g/mol
LogP3.60
Rot. Bonds3

About (E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide

(E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide (PubChem CID 89128193) has the molecular formula C18H13BrN2O2 and a molecular weight of 369.22 g/mol. Its IUPAC name is (E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide
PubChem CID89128193
Molecular FormulaC18H13BrN2O2
Molecular Weight369.22 g/mol
Exact Mass368.02
IUPAC Name(E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide
SMILESN#CC1Oc2ccc(Br)cc2C1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H13BrN2O2/c19-13-7-8-15-14(10-13)18(16(11-20)23-15)21-17(22)9-6-12-4-2-1-3-5-12/h1-10,16,18H,(H,21,22)/b9-6+
InChIKeyPNFMOIPHDQYHEJ-RMKNXTFCSA-N
XLogP3.60
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 53.60
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-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide
CID 67809625
(E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-phenylprop-2-enamide
CID 103816948
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
(E)-N-(4-bromo-2-pyridinyl)-3-phenylprop-2-enamide
CID 102820533
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
(E)-3-(4-bromophenyl)-N-cyclopropylprop-2-enamide
CID 903325
(E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide
CID 118987936
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
2-cyano-N'-(3-phenylprop-2-enoyl)acetohydrazide
CID 582984
3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109962
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
1-(5-bromo-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 71848316

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide (CID 89128193) is (E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide is N#CC1Oc2ccc(Br)cc2C1NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide?
The InChIKey is PNFMOIPHDQYHEJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H13BrN2O2/c19-13-7-8-15-14(10-13)18(16(11-20)23-15)21-17(22)9-6-12-4-2-1-3-5-12/h1-10,16,18H,(H,21,22)/b9-6+.
What are the key properties of (E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide?
(E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide has a molecular weight of 369.22 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 89128193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).