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

C19H17BrN2O3 — CID 60593922

IUPAC(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NCCc2ccccc2)c(Br)cc1O
InChIInChI=1S/C19H17BrN2O3/c1-25-18-10-14(16(20)11-17(18)23)9-15(12-21)19(24)22-8-7-13-5-3-2-4-6-13/h2-6,9-11,23H,7-8H2,1H3,(H,22,24)/b15-9-
InChIKeyCFVFYWNJFPPAOH-DHDCSXOGSA-N
MW401.26 g/mol
LogP3.43
Rot. Bonds6

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

(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide (PubChem CID 60593922) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
PubChem CID60593922
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NCCc2ccccc2)c(Br)cc1O
InChIInChI=1S/C19H17BrN2O3/c1-25-18-10-14(16(20)11-17(18)23)9-15(12-21)19(24)22-8-7-13-5-3-2-4-6-13/h2-6,9-11,23H,7-8H2,1H3,(H,22,24)/b15-9-
InChIKeyCFVFYWNJFPPAOH-DHDCSXOGSA-N
XLogP3.43
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.43
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

3-(2-bromo-4-hydroxy-5-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 76871365
(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238354
(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183866
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide
CID 75268561
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate
CID 126247715
N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide
CID 4318535
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126244030
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476
(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126248858
(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183894
(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1283936

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide (CID 60593922) is (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)NCCc2ccccc2)c(Br)cc1O.
What is the InChIKey of (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is CFVFYWNJFPPAOH-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-25-18-10-14(16(20)11-17(18)23)9-15(12-21)19(24)22-8-7-13-5-3-2-4-6-13/h2-6,9-11,23H,7-8H2,1H3,(H,22,24)/b15-9-.
What are the key properties of (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 401.26 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 60593922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).