2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide

C26H22FIN2O3 — CID 4607404

IUPAC2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccccc2F)cc(I)c1OCc1ccccc1C
InChIInChI=1S/C26H22FIN2O3/c1-3-32-24-14-18(12-20(15-29)26(31)30-23-11-7-6-10-21(23)27)13-22(28)25(24)33-16-19-9-5-4-8-17(19)2/h4-14H,3,16H2,1-2H3,(H,30,31)
InChIKeyCNAPXVDAGUIIEE-UHFFFAOYSA-N
MW556.38 g/mol
LogP6.26
Rot. Bonds8

About 2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide

2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 4607404) has the molecular formula C26H22FIN2O3 and a molecular weight of 556.38 g/mol. Its IUPAC name is 2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide
PubChem CID4607404
Molecular FormulaC26H22FIN2O3
Molecular Weight556.38 g/mol
Exact Mass556.07
IUPAC Name2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccccc2F)cc(I)c1OCc1ccccc1C
InChIInChI=1S/C26H22FIN2O3/c1-3-32-24-14-18(12-20(15-29)26(31)30-23-11-7-6-10-21(23)27)13-22(28)25(24)33-16-19-9-5-4-8-17(19)2/h4-14H,3,16H2,1-2H3,(H,30,31)
InChIKeyCNAPXVDAGUIIEE-UHFFFAOYSA-N
XLogP6.26
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.38
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 18531068
3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 4196559
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 4163874
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
CID 126074936
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 98078248
(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409122
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124534705
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126262699
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 1348483
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide
CID 124602631
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126053155
3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 71947288

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide (CID 4607404) is 2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2ccccc2F)cc(I)c1OCc1ccccc1C.
What is the InChIKey of 2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide?
The InChIKey is CNAPXVDAGUIIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FIN2O3/c1-3-32-24-14-18(12-20(15-29)26(31)30-23-11-7-6-10-21(23)27)13-22(28)25(24)33-16-19-9-5-4-8-17(19)2/h4-14H,3,16H2,1-2H3,(H,30,31).
What are the key properties of 2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide?
2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide has a molecular weight of 556.38 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 4607404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).