(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide

C18H14BrIN2O3 — CID 2371174

IUPAC(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2I)cc(Br)c1OC
InChIInChI=1S/C18H14BrIN2O3/c1-24-16-9-11(8-13(19)17(16)25-2)7-12(10-21)18(23)22-15-6-4-3-5-14(15)20/h3-9H,1-2H3,(H,22,23)/b12-7-
InChIKeyUVFLZVRWJHCEDU-GHXNOFRVSA-N
MW513.13 g/mol
LogP4.62
Rot. Bonds5

About (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide

(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide (PubChem CID 2371174) has the molecular formula C18H14BrIN2O3 and a molecular weight of 513.13 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
PubChem CID2371174
Molecular FormulaC18H14BrIN2O3
Molecular Weight513.13 g/mol
Exact Mass511.92
IUPAC Name(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2I)cc(Br)c1OC
InChIInChI=1S/C18H14BrIN2O3/c1-24-16-9-11(8-13(19)17(16)25-2)7-12(10-21)18(23)22-15-6-4-3-5-14(15)20/h3-9H,1-2H3,(H,22,23)/b12-7-
InChIKeyUVFLZVRWJHCEDU-GHXNOFRVSA-N
XLogP4.62
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.13
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409094
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 17267194
(Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409128
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94848833
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide
CID 2885439
2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 3692436
(E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
CID 6068683
3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 98098400
(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409122
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
N-(2-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 3361468

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide (CID 2371174) is (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2I)cc(Br)c1OC.
What is the InChIKey of (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide?
The InChIKey is UVFLZVRWJHCEDU-GHXNOFRVSA-N. The full InChI is InChI=1S/C18H14BrIN2O3/c1-24-16-9-11(8-13(19)17(16)25-2)7-12(10-21)18(23)22-15-6-4-3-5-14(15)20/h3-9H,1-2H3,(H,22,23)/b12-7-.
What are the key properties of (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide?
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide has a molecular weight of 513.13 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide is sourced from PubChem (CID 2371174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).