3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide

C18H15IN2O3 — CID 4573214

IUPAC3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(I)cc2)ccc1OCC#N
InChIInChI=1S/C18H15IN2O3/c1-23-17-12-13(2-8-16(17)24-11-10-20)3-9-18(22)21-15-6-4-14(19)5-7-15/h2-9,12H,11H2,1H3,(H,21,22)
InChIKeyCRUZRAMPZJAACQ-UHFFFAOYSA-N
MW434.23 g/mol
LogP3.85
Rot. Bonds6

About 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide

3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide (PubChem CID 4573214) has the molecular formula C18H15IN2O3 and a molecular weight of 434.23 g/mol. Its IUPAC name is 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
PubChem CID4573214
Molecular FormulaC18H15IN2O3
Molecular Weight434.23 g/mol
Exact Mass434.01
IUPAC Name3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(I)cc2)ccc1OCC#N
InChIInChI=1S/C18H15IN2O3/c1-23-17-12-13(2-8-16(17)24-11-10-20)3-9-18(22)21-15-6-4-14(19)5-7-15/h2-9,12H,11H2,1H3,(H,21,22)
InChIKeyCRUZRAMPZJAACQ-UHFFFAOYSA-N
XLogP3.85
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.23
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 6213157
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 84864497
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858
N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4590678
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9495594
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 7958706
(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 24599431
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 8961562

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide?
The IUPAC name of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide (CID 4573214) is 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide.
What is the SMILES notation for 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide?
The canonical SMILES for 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc(I)cc2)ccc1OCC#N.
What is the InChIKey of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide?
The InChIKey is CRUZRAMPZJAACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O3/c1-23-17-12-13(2-8-16(17)24-11-10-20)3-9-18(22)21-15-6-4-14(19)5-7-15/h2-9,12H,11H2,1H3,(H,21,22).
What are the key properties of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide?
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide has a molecular weight of 434.23 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide is sourced from PubChem (CID 4573214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).