(E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide

C17H16INO3 — CID 2677492

IUPAC(E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc(I)cc2)c1OC
InChIInChI=1S/C17H16INO3/c1-21-15-5-3-4-12(17(15)22-2)6-11-16(20)19-14-9-7-13(18)8-10-14/h3-11H,1-2H3,(H,19,20)/b11-6+
InChIKeyFPIYMDXPBOOWGW-IZZDOVSWSA-N
MW409.22 g/mol
LogP3.96
Rot. Bonds5

About (E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide

(E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide (PubChem CID 2677492) has the molecular formula C17H16INO3 and a molecular weight of 409.22 g/mol. Its IUPAC name is (E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
PubChem CID2677492
Molecular FormulaC17H16INO3
Molecular Weight409.22 g/mol
Exact Mass409.02
IUPAC Name(E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc(I)cc2)c1OC
InChIInChI=1S/C17H16INO3/c1-21-15-5-3-4-12(17(15)22-2)6-11-16(20)19-14-9-7-13(18)8-10-14/h3-11H,1-2H3,(H,19,20)/b11-6+
InChIKeyFPIYMDXPBOOWGW-IZZDOVSWSA-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

(E)-N-(4-acetamidophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7945153
N-(4-iodophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 3285237
(E)-N-(4-iodophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 1308180
(E)-3-(2,3-dimethoxyphenyl)-N-(3-iodophenyl)prop-2-enamide
CID 7928435
(E)-N-[4-(carbamoylamino)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 46518654
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2590853
(E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7582196
(E)-N-(3-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2665177
1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469672
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2085926
(E)-3-(2,3-dimethoxyphenyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide
CID 7551635

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide (CID 2677492) is (E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide is COc1cccc(/C=C/C(=O)Nc2ccc(I)cc2)c1OC.
What is the InChIKey of (E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide?
The InChIKey is FPIYMDXPBOOWGW-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H16INO3/c1-21-15-5-3-4-12(17(15)22-2)6-11-16(20)19-14-9-7-13(18)8-10-14/h3-11H,1-2H3,(H,19,20)/b11-6+.
What are the key properties of (E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide?
(E)-3-(2,3-dimethoxyphenyl)-N-(4-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-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide is sourced from PubChem (CID 2677492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).