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

C24H23BrN2O3 — CID 126237573

IUPAC(Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
SMILESC#CCOc1c(Br)cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1OCC
InChIInChI=1S/C24H23BrN2O3/c1-3-13-30-23-21(25)15-19(16-22(23)29-4-2)14-20(17-26)24(28)27-12-8-11-18-9-6-5-7-10-18/h1,5-7,9-10,14-16H,4,8,11-13H2,2H3,(H,27,28)/b20-14-
InChIKeyCREXTKCKSFEOMJ-ZHZULCJRSA-N
MW467.36 g/mol
LogP4.52
Rot. Bonds10

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

(Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126237573) has the molecular formula C24H23BrN2O3 and a molecular weight of 467.36 g/mol. Its IUPAC name is (Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126237573
Molecular FormulaC24H23BrN2O3
Molecular Weight467.36 g/mol
Exact Mass466.09
IUPAC Name(Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
SMILESC#CCOc1c(Br)cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1OCC
InChIInChI=1S/C24H23BrN2O3/c1-3-13-30-23-21(25)15-19(16-22(23)29-4-2)14-20(17-26)24(28)27-12-8-11-18-9-6-5-7-10-18/h1,5-7,9-10,14-16H,4,8,11-13H2,2H3,(H,27,28)/b20-14-
InChIKeyCREXTKCKSFEOMJ-ZHZULCJRSA-N
XLogP4.52
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126239899
(E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 35770856
(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126239284
(Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126226825
2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid
CID 126048317
(Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246328
(Z)-2-cyano-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126254199
(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126234330
(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238354
(Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126237097
(Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126235969
(Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126246995

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide (CID 126237573) is (Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide is C#CCOc1c(Br)cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1OCC.
What is the InChIKey of (Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is CREXTKCKSFEOMJ-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H23BrN2O3/c1-3-13-30-23-21(25)15-19(16-22(23)29-4-2)14-20(17-26)24(28)27-12-8-11-18-9-6-5-7-10-18/h1,5-7,9-10,14-16H,4,8,11-13H2,2H3,(H,27,28)/b20-14-.
What are the key properties of (Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 467.36 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126237573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).