(E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide

C17H16INO3 — CID 2666320

IUPAC(E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2ccccc2I)c1
InChIInChI=1S/C17H16INO3/c1-21-13-8-9-16(22-2)12(11-13)7-10-17(20)19-15-6-4-3-5-14(15)18/h3-11H,1-2H3,(H,19,20)/b10-7+
InChIKeyYYSCDCNKSTXGRC-JXMROGBWSA-N
MW409.22 g/mol
LogP3.96
Rot. Bonds5

About (E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide

(E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide (PubChem CID 2666320) has the molecular formula C17H16INO3 and a molecular weight of 409.22 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
PubChem CID2666320
Molecular FormulaC17H16INO3
Molecular Weight409.22 g/mol
Exact Mass409.02
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2ccccc2I)c1
InChIInChI=1S/C17H16INO3/c1-21-13-8-9-16(22-2)12(11-13)7-10-17(20)19-15-6-4-3-5-14(15)18/h3-11H,1-2H3,(H,19,20)/b10-7+
InChIKeyYYSCDCNKSTXGRC-JXMROGBWSA-N
XLogP3.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464
(E)-N-(2-acetylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 8749582
(E)-N-(4,5-dimethoxy-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7751129
(E)-3-(3,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 26688134
(E)-N-(2,5-dibromophenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 39166862
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 46518249
(E)-N-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 9098501
3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid
CID 108753993
(E)-N-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 682471
(E)-N-(2-chloro-4-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7926708
(E)-3-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 2683290
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide (CID 2666320) is (E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)Nc2ccccc2I)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide?
The InChIKey is YYSCDCNKSTXGRC-JXMROGBWSA-N. The full InChI is InChI=1S/C17H16INO3/c1-21-13-8-9-16(22-2)12(11-13)7-10-17(20)19-15-6-4-3-5-14(15)18/h3-11H,1-2H3,(H,19,20)/b10-7+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide?
(E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide has a molecular weight of 409.22 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide is sourced from PubChem (CID 2666320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).