(E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide

C17H13BrN2O3 — CID 21229477

IUPAC(E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)c1O
InChIInChI=1S/C17H13BrN2O3/c1-23-15-7-2-4-11(16(15)21)8-12(10-19)17(22)20-14-6-3-5-13(18)9-14/h2-9,21H,1H3,(H,20,22)/b12-8+
InChIKeyQWLDXWXQQXGPML-XYOKQWHBSA-N
MW373.21 g/mol
LogP3.71
Rot. Bonds4

About (E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide

(E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 21229477) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is (E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID21229477
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name(E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)c1O
InChIInChI=1S/C17H13BrN2O3/c1-23-15-7-2-4-11(16(15)21)8-12(10-19)17(22)20-14-6-3-5-13(18)9-14/h2-9,21H,1H3,(H,20,22)/b12-8+
InChIKeyQWLDXWXQQXGPML-XYOKQWHBSA-N
XLogP3.71
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19175698
(Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 18530560
(E)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 7515684
(E)-2-cyano-N-(3-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 1277901
(Z)-N-(3-bromophenyl)-2-cyano-3-(2-fluorophenyl)prop-2-enamide
CID 878957
N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 5244228
N-(3-bromophenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 2883454
(E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 40612303
4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 4004936
methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 124551858
(Z)-2-cyano-3-(2-fluorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 51166998
(Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821129

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 21229477) is (E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cccc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)c1O.
What is the InChIKey of (E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is QWLDXWXQQXGPML-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-23-15-7-2-4-11(16(15)21)8-12(10-19)17(22)20-14-6-3-5-13(18)9-14/h2-9,21H,1H3,(H,20,22)/b12-8+.
What are the key properties of (E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 373.21 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 21229477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).