(Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide

C18H21BrN2O3 — CID 99893769

IUPAC(Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
SMILESC=CCOc1c(Br)cc(/C=C(/C#N)C(=O)NCCCC)cc1OC
InChIInChI=1S/C18H21BrN2O3/c1-4-6-7-21-18(22)14(12-20)9-13-10-15(19)17(24-8-5-2)16(11-13)23-3/h5,9-11H,2,4,6-8H2,1,3H3,(H,21,22)/b14-9-
InChIKeyMVHDAKBVPBBQGH-ZROIWOOFSA-N
MW393.28 g/mol
LogP3.85
Rot. Bonds9

About (Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide

(Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide (PubChem CID 99893769) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is (Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
PubChem CID99893769
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name(Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
SMILESC=CCOc1c(Br)cc(/C=C(/C#N)C(=O)NCCCC)cc1OC
InChIInChI=1S/C18H21BrN2O3/c1-4-6-7-21-18(22)14(12-20)9-13-10-15(19)17(24-8-5-2)16(11-13)23-3/h5,9-11H,2,4,6-8H2,1,3H3,(H,21,22)/b14-9-
InChIKeyMVHDAKBVPBBQGH-ZROIWOOFSA-N
XLogP3.85
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.85
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide
CID 24582784
4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 24582761
3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 78652328
(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 17370414
methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate
CID 2688356
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 16553449
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 76871365
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94848872
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 94845960
N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide
CID 75940898
(E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9334275

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide (CID 99893769) is (Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide is C=CCOc1c(Br)cc(/C=C(/C#N)C(=O)NCCCC)cc1OC.
What is the InChIKey of (Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide?
The InChIKey is MVHDAKBVPBBQGH-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-4-6-7-21-18(22)14(12-20)9-13-10-15(19)17(24-8-5-2)16(11-13)23-3/h5,9-11H,2,4,6-8H2,1,3H3,(H,21,22)/b14-9-.
What are the key properties of (Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide?
(Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide has a molecular weight of 393.28 g/mol, XLogP of 3.85, 9 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-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 99893769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).