(E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide

C22H20BrN3O4 — CID 24582784

IUPAC(E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide
SMILESC=CCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C22H20BrN3O4/c1-4-9-30-21-19(23)11-15(12-20(21)29-3)10-16(13-24)22(28)26-18-7-5-17(6-8-18)25-14(2)27/h4-8,10-12H,1,9H2,2-3H3,(H,25,27)(H,26,28)/b16-10+
InChIKeyHHHPCVNQAAQLFN-MHWRWJLKSA-N
MW470.32 g/mol
LogP4.53
Rot. Bonds8

About (E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide

(E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 24582784) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is (E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID24582784
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC Name(E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide
SMILESC=CCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C22H20BrN3O4/c1-4-9-30-21-19(23)11-15(12-20(21)29-3)10-16(13-24)22(28)26-18-7-5-17(6-8-18)25-14(2)27/h4-8,10-12H,1,9H2,2-3H3,(H,25,27)(H,26,28)/b16-10+
InChIKeyHHHPCVNQAAQLFN-MHWRWJLKSA-N
XLogP4.53
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 24582761
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94848872
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 94845960
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18268921
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126232981
(Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 99893769
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 16553449
methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126223904
(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126382850
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 17265811

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide (CID 24582784) is (E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide is C=CCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2ccc(NC(C)=O)cc2)cc1OC.
What is the InChIKey of (E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is HHHPCVNQAAQLFN-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c1-4-9-30-21-19(23)11-15(12-20(21)29-3)10-16(13-24)22(28)26-18-7-5-17(6-8-18)25-14(2)27/h4-8,10-12H,1,9H2,2-3H3,(H,25,27)(H,26,28)/b16-10+.
What are the key properties of (E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide?
(E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 470.32 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 24582784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).