(Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide

C13H13IN2O3 — CID 2360174

IUPAC(Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
SMILESCCOc1c(I)cc(/C=C(/C#N)C(N)=O)cc1OC
InChIInChI=1S/C13H13IN2O3/c1-3-19-12-10(14)5-8(6-11(12)18-2)4-9(7-15)13(16)17/h4-6H,3H2,1-2H3,(H2,16,17)/b9-4-
InChIKeyZOABTDYVSADZGK-WTKPLQERSA-N
MW372.16 g/mol
LogP2.09
Rot. Bonds5

About (Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide (PubChem CID 2360174) has the molecular formula C13H13IN2O3 and a molecular weight of 372.16 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
PubChem CID2360174
Molecular FormulaC13H13IN2O3
Molecular Weight372.16 g/mol
Exact Mass372.00
IUPAC Name(Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
SMILESCCOc1c(I)cc(/C=C(/C#N)C(N)=O)cc1OC
InChIInChI=1S/C13H13IN2O3/c1-3-19-12-10(14)5-8(6-11(12)18-2)4-9(7-15)13(16)17/h4-6H,3H2,1-2H3,(H2,16,17)/b9-4-
InChIKeyZOABTDYVSADZGK-WTKPLQERSA-N
XLogP2.09
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 52.09
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
(E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2372286
ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 632976
(Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 126261926
ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 50883487
[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 3764080
ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 1105513
2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 77115426
(E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126231203
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 2634148
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide (CID 2360174) is (Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide is CCOc1c(I)cc(/C=C(/C#N)C(N)=O)cc1OC.
What is the InChIKey of (Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide?
The InChIKey is ZOABTDYVSADZGK-WTKPLQERSA-N. The full InChI is InChI=1S/C13H13IN2O3/c1-3-19-12-10(14)5-8(6-11(12)18-2)4-9(7-15)13(16)17/h4-6H,3H2,1-2H3,(H2,16,17)/b9-4-.
What are the key properties of (Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide has a molecular weight of 372.16 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2360174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).