(E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C19H16IN3O5 — CID 126231203

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc(I)c1OCC(N)=O
InChIInChI=1S/C19H16IN3O5/c1-27-16-8-11(7-15(20)18(16)28-10-17(22)25)6-12(9-21)19(26)23-13-2-4-14(24)5-3-13/h2-8,24H,10H2,1H3,(H2,22,25)(H,23,26)/b12-6+
InChIKeyNWYSWUVOAZCPQU-WUXMJOGZSA-N
MW493.26 g/mol
LogP2.42
Rot. Bonds7

About (E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 126231203) has the molecular formula C19H16IN3O5 and a molecular weight of 493.26 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID126231203
Molecular FormulaC19H16IN3O5
Molecular Weight493.26 g/mol
Exact Mass493.01
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc(I)c1OCC(N)=O
InChIInChI=1S/C19H16IN3O5/c1-27-16-8-11(7-15(20)18(16)28-10-17(22)25)6-12(9-21)19(26)23-13-2-4-14(24)5-3-13/h2-8,24H,10H2,1H3,(H2,22,25)(H,23,26)/b12-6+
InChIKeyNWYSWUVOAZCPQU-WUXMJOGZSA-N
XLogP2.42
TPSA134.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.26
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide with MolForge

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Related Compounds

2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
CID 2865549
(Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 1362798
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126232981
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126225672
methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate
CID 3643245
methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126223904
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126267842
(Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126273009
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126052585
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide
CID 98098523
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 869243
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126223579

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 126231203) is (E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc(I)c1OCC(N)=O.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is NWYSWUVOAZCPQU-WUXMJOGZSA-N. The full InChI is InChI=1S/C19H16IN3O5/c1-27-16-8-11(7-15(20)18(16)28-10-17(22)25)6-12(9-21)19(26)23-13-2-4-14(24)5-3-13/h2-8,24H,10H2,1H3,(H2,22,25)(H,23,26)/b12-6+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 493.26 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 126231203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).