(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide

C23H25BrN2O3 — CID 16553449

IUPAC(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC)c(OC)c2)cc1
InChIInChI=1S/C23H25BrN2O3/c1-4-6-7-16-8-10-19(11-9-16)26-23(27)18(15-25)12-17-13-20(24)22(29-5-2)21(14-17)28-3/h8-14H,4-7H2,1-3H3,(H,26,27)/b18-12+
InChIKeyZAKIVVWZNNHNPM-LDADJPATSA-N
MW457.37 g/mol
LogP5.74
Rot. Bonds9

About (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide

(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide (PubChem CID 16553449) has the molecular formula C23H25BrN2O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
PubChem CID16553449
Molecular FormulaC23H25BrN2O3
Molecular Weight457.37 g/mol
Exact Mass456.10
IUPAC Name(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC)c(OC)c2)cc1
InChIInChI=1S/C23H25BrN2O3/c1-4-6-7-16-8-10-19(11-9-16)26-23(27)18(15-25)12-17-13-20(24)22(29-5-2)21(14-17)28-3/h8-14H,4-7H2,1-3H3,(H,26,27)/b18-12+
InChIKeyZAKIVVWZNNHNPM-LDADJPATSA-N
XLogP5.74
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 55.74
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-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18268921
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 17265811
(E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide
CID 24582784
(Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 2493791
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 17370414
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126232981
(E)-N-(4-butylphenyl)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 7967255
(E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126272404
4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 24582761
methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126223904

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide (CID 16553449) is (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide is CCCCc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC)c(OC)c2)cc1.
What is the InChIKey of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is ZAKIVVWZNNHNPM-LDADJPATSA-N. The full InChI is InChI=1S/C23H25BrN2O3/c1-4-6-7-16-8-10-19(11-9-16)26-23(27)18(15-25)12-17-13-20(24)22(29-5-2)21(14-17)28-3/h8-14H,4-7H2,1-3H3,(H,26,27)/b18-12+.
What are the key properties of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide?
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 457.37 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 16553449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).