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

C17H12BrFN2O3 — CID 2594962

IUPAC(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)cc(Br)c1O
InChIInChI=1S/C17H12BrFN2O3/c1-24-15-8-10(7-14(18)16(15)22)6-11(9-20)17(23)21-13-4-2-12(19)3-5-13/h2-8,22H,1H3,(H,21,23)/b11-6-
InChIKeyZEJJECGHLAQCTD-WDZFZDKYSA-N
MW391.20 g/mol
LogP3.85
Rot. Bonds4

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

(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 2594962) has the molecular formula C17H12BrFN2O3 and a molecular weight of 391.20 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
PubChem CID2594962
Molecular FormulaC17H12BrFN2O3
Molecular Weight391.20 g/mol
Exact Mass390.00
IUPAC Name(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)cc(Br)c1O
InChIInChI=1S/C17H12BrFN2O3/c1-24-15-8-10(7-14(18)16(15)22)6-11(9-20)17(23)21-13-4-2-12(19)3-5-13/h2-8,22H,1H3,(H,21,23)/b11-6-
InChIKeyZEJJECGHLAQCTD-WDZFZDKYSA-N
XLogP3.85
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 53.85
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

(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1361879
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide
CID 2885439
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185
(E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 6278764
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 4542372
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 876890
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 5042089
N-(4-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 5012981
(Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 1362798
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 2594962) is (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)cc(Br)c1O.
What is the InChIKey of (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is ZEJJECGHLAQCTD-WDZFZDKYSA-N. The full InChI is InChI=1S/C17H12BrFN2O3/c1-24-15-8-10(7-14(18)16(15)22)6-11(9-20)17(23)21-13-4-2-12(19)3-5-13/h2-8,22H,1H3,(H,21,23)/b11-6-.
What are the key properties of (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 391.20 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2594962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).