(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C17H13BrN2O4 — CID 1361879

IUPAC(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc(Br)c1O
InChIInChI=1S/C17H13BrN2O4/c1-24-15-8-10(7-14(18)16(15)22)6-11(9-19)17(23)20-12-2-4-13(21)5-3-12/h2-8,21-22H,1H3,(H,20,23)/b11-6-
InChIKeyQWSFFZXLINNFPF-WDZFZDKYSA-N
MW389.21 g/mol
LogP3.41
Rot. Bonds4

About (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 1361879) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID1361879
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc(Br)c1O
InChIInChI=1S/C17H13BrN2O4/c1-24-15-8-10(7-14(18)16(15)22)6-11(9-19)17(23)20-12-2-4-13(21)5-3-12/h2-8,21-22H,1H3,(H,20,23)/b11-6-
InChIKeyQWSFFZXLINNFPF-WDZFZDKYSA-N
XLogP3.41
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2594962
(Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 1362798
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide
CID 2885439
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1269805
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 4542372
2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
CID 2865549
N-(4-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 5012981
(Z)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 18530614
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 1271405
3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 3968752
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 1361879) is (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc(Br)c1O.
What is the InChIKey of (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is QWSFFZXLINNFPF-WDZFZDKYSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c1-24-15-8-10(7-14(18)16(15)22)6-11(9-19)17(23)20-12-2-4-13(21)5-3-12/h2-8,21-22H,1H3,(H,20,23)/b11-6-.
What are the key properties of (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 389.21 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 1361879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).