(E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide

C22H22Br2N2O3 — CID 126052023

IUPAC(E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC(C)C)c(Br)c2)cc1
InChIInChI=1S/C22H22Br2N2O3/c1-4-28-18-7-5-17(6-8-18)26-22(27)16(12-25)9-15-10-19(23)21(20(24)11-15)29-13-14(2)3/h5-11,14H,4,13H2,1-3H3,(H,26,27)/b16-9+
InChIKeyGOHVFFROXHICKW-CXUHLZMHSA-N
MW522.24 g/mol
LogP6.19
Rot. Bonds8

About (E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide

(E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 126052023) has the molecular formula C22H22Br2N2O3 and a molecular weight of 522.24 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID126052023
Molecular FormulaC22H22Br2N2O3
Molecular Weight522.24 g/mol
Exact Mass520.00
IUPAC Name(E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC(C)C)c(Br)c2)cc1
InChIInChI=1S/C22H22Br2N2O3/c1-4-28-18-7-5-17(6-8-18)26-22(27)16(12-25)9-15-10-19(23)21(20(24)11-15)29-13-14(2)3/h5-11,14H,4,13H2,1-3H3,(H,26,27)/b16-9+
InChIKeyGOHVFFROXHICKW-CXUHLZMHSA-N
XLogP6.19
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.24
LogP ≤ 56.19
H-Bond Donors ≤ 51
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

(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 17265811
2-[2-bromo-6-chloro-4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1269206
(E)-3-(3-bromo-4-hydroxy-5-iodophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234567
[2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126074075
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3545065
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 773438
(Z)-3-(3-chlorophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 124647545
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360150
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide (CID 126052023) is (E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC(C)C)c(Br)c2)cc1.
What is the InChIKey of (E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is GOHVFFROXHICKW-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H22Br2N2O3/c1-4-28-18-7-5-17(6-8-18)26-22(27)16(12-25)9-15-10-19(23)21(20(24)11-15)29-13-14(2)3/h5-11,14H,4,13H2,1-3H3,(H,26,27)/b16-9+.
What are the key properties of (E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 522.24 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126052023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).