(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C19H17BrN2O3 — CID 2360150

IUPAC(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(OC)cc2)cc1Br
InChIInChI=1S/C19H17BrN2O3/c1-3-25-18-9-4-13(11-17(18)20)10-14(12-21)19(23)22-15-5-7-16(24-2)8-6-15/h4-11H,3H2,1-2H3,(H,22,23)/b14-10-
InChIKeyVATQSYGIOCBABF-UVTDQMKNSA-N
MW401.26 g/mol
LogP4.40
Rot. Bonds6

About (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 2360150) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID2360150
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(OC)cc2)cc1Br
InChIInChI=1S/C19H17BrN2O3/c1-3-25-18-9-4-13(11-17(18)20)10-14(12-21)19(23)22-15-5-7-16(24-2)8-6-15/h4-11H,3H2,1-2H3,(H,22,23)/b14-10-
InChIKeyVATQSYGIOCBABF-UVTDQMKNSA-N
XLogP4.40
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.40
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

(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 75409044
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
(Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126392594
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 17265811
3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 3968752
4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 21234576
(E)-2-cyano-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 2360155
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 5013466
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126224260
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 869243
3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5240634

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 2360150) is (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(OC)cc2)cc1Br.
What is the InChIKey of (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is VATQSYGIOCBABF-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-3-25-18-9-4-13(11-17(18)20)10-14(12-21)19(23)22-15-5-7-16(24-2)8-6-15/h4-11H,3H2,1-2H3,(H,22,23)/b14-10-.
What are the key properties of (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 401.26 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2360150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).