2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide

C18H15IN2O4 — CID 2865549

IUPAC2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc(I)c1OC
InChIInChI=1S/C18H15IN2O4/c1-24-16-9-11(8-15(19)17(16)25-2)7-12(10-20)18(23)21-13-3-5-14(22)6-4-13/h3-9,22H,1-2H3,(H,21,23)
InChIKeyJPXNETMTCVSGAB-UHFFFAOYSA-N
MW450.23 g/mol
LogP3.56
Rot. Bonds5

About 2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide

2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 2865549) has the molecular formula C18H15IN2O4 and a molecular weight of 450.23 g/mol. Its IUPAC name is 2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
PubChem CID2865549
Molecular FormulaC18H15IN2O4
Molecular Weight450.23 g/mol
Exact Mass450.01
IUPAC Name2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc(I)c1OC
InChIInChI=1S/C18H15IN2O4/c1-24-16-9-11(8-15(19)17(16)25-2)7-12(10-20)18(23)21-13-3-5-14(22)6-4-13/h3-9,22H,1-2H3,(H,21,23)
InChIKeyJPXNETMTCVSGAB-UHFFFAOYSA-N
XLogP3.56
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.23
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(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-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126231203
(E)-2-cyano-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126081202
(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409094
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1361879
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192
(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
CID 126393474
(E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1274762
methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-iodo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126077374
methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate
CID 3643245
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4820169
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide
CID 98098523

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide (CID 2865549) is 2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc(I)c1OC.
What is the InChIKey of 2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is JPXNETMTCVSGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O4/c1-24-16-9-11(8-15(19)17(16)25-2)7-12(10-20)18(23)21-13-3-5-14(22)6-4-13/h3-9,22H,1-2H3,(H,21,23).
What are the key properties of 2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide?
2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 450.23 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2865549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).