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

C18H15BrN2O4 — CID 1271399

IUPAC(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc(Br)c1O
InChIInChI=1S/C18H15BrN2O4/c1-2-25-16-9-11(8-15(19)17(16)23)7-12(10-20)18(24)21-13-3-5-14(22)6-4-13/h3-9,22-23H,2H2,1H3,(H,21,24)/b12-7-
InChIKeyHMRRSRJGYODNQI-GHXNOFRVSA-N
MW403.23 g/mol
LogP3.80
Rot. Bonds5

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

(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 1271399) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is (Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID1271399
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc(Br)c1O
InChIInChI=1S/C18H15BrN2O4/c1-2-25-16-9-11(8-15(19)17(16)23)7-12(10-20)18(24)21-13-3-5-14(22)6-4-13/h3-9,22-23H,2H2,1H3,(H,21,24)/b12-7-
InChIKeyHMRRSRJGYODNQI-GHXNOFRVSA-N
XLogP3.80
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.80
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'}

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Related Compounds

(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1108979
4-[(5-Bromo-4-{2-cyano-3-[(4-methoxyphenyl)amino]-3-oxo-1-propen-1-yl}-2-methoxyphenoxy)methyl]benzoic acid
CID 2213400
N-(4-{[4-(allyloxy)-3-bromo-5-ethoxybenzyl]amino}phenyl)-2-methylpropanamide
CID 2214047
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2568767
N-(4-{[4-(allyloxy)-3-bromo-5-ethoxybenzyl]amino}phenyl)butanamide
CID 4109209
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 13559597
(2Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 725447
2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(4-hydroxyphenyl)acrylamide
CID 869194
2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)acrylamide
CID 869243
2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)acrylamide
CID 869500
3-[[(E)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 1516237
(2Z)-2-cyano-N-(3-ethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2208661

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 1271399) is (Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc(Br)c1O.
What is the InChIKey of (Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is HMRRSRJGYODNQI-GHXNOFRVSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-2-25-16-9-11(8-15(19)17(16)23)7-12(10-20)18(24)21-13-3-5-14(22)6-4-13/h3-9,22-23H,2H2,1H3,(H,21,24)/b12-7-.
What are the key properties of (Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 403.23 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 1271399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).