(E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide

C19H17IN2O3 — CID 2372286

IUPAC(E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(N)=O)cc(I)c1OCc1ccc(C)cc1
InChIInChI=1S/C19H17IN2O3/c1-12-3-5-13(6-4-12)11-25-18-16(20)8-14(9-17(18)24-2)7-15(10-21)19(22)23/h3-9H,11H2,1-2H3,(H2,22,23)/b15-7+
InChIKeyLLKHJNSJCHXOGT-VIZOYTHASA-N
MW448.26 g/mol
LogP3.58
Rot. Bonds6

About (E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide

(E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 2372286) has the molecular formula C19H17IN2O3 and a molecular weight of 448.26 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
PubChem CID2372286
Molecular FormulaC19H17IN2O3
Molecular Weight448.26 g/mol
Exact Mass448.03
IUPAC Name(E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(N)=O)cc(I)c1OCc1ccc(C)cc1
InChIInChI=1S/C19H17IN2O3/c1-12-3-5-13(6-4-12)11-25-18-16(20)8-14(9-17(18)24-2)7-15(10-21)19(22)23/h3-9H,11H2,1-2H3,(H2,22,23)/b15-7+
InChIKeyLLKHJNSJCHXOGT-VIZOYTHASA-N
XLogP3.58
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 53.58
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

(E)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360173
(Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360174
(E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375058
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 124529656
3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 23885135
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide
CID 98098523
(E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685035
N-[(Z)-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126018460
[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 3764080
3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3275049
ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 1105513
(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 124534485

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide (CID 2372286) is (E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide is COc1cc(/C=C(\C#N)C(N)=O)cc(I)c1OCc1ccc(C)cc1.
What is the InChIKey of (E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is LLKHJNSJCHXOGT-VIZOYTHASA-N. The full InChI is InChI=1S/C19H17IN2O3/c1-12-3-5-13(6-4-12)11-25-18-16(20)8-14(9-17(18)24-2)7-15(10-21)19(22)23/h3-9H,11H2,1-2H3,(H2,22,23)/b15-7+.
What are the key properties of (E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide?
(E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 448.26 g/mol, XLogP of 3.58, 6 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-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 2372286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).