(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide

C29H27FIN3O4 — CID 126236937

IUPAC(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc(I)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C29H27FIN3O4/c1-2-37-26-17-21(15-22(18-32)29(36)33-14-6-9-20-7-4-3-5-8-20)16-25(31)28(26)38-19-27(35)34-24-12-10-23(30)11-13-24/h3-5,7-8,10-13,15-17H,2,6,9,14,19H2,1H3,(H,33,36)(H,34,35)/b22-15-
InChIKeyFZYLHECJLJKSQH-JCMHNJIXSA-N
MW627.45 g/mol
LogP5.50
Rot. Bonds12

About (Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide

(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126236937) has the molecular formula C29H27FIN3O4 and a molecular weight of 627.45 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126236937
Molecular FormulaC29H27FIN3O4
Molecular Weight627.45 g/mol
Exact Mass627.10
IUPAC Name(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc(I)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C29H27FIN3O4/c1-2-37-26-17-21(15-22(18-32)29(36)33-14-6-9-20-7-4-3-5-8-20)16-25(31)28(26)38-19-27(35)34-24-12-10-23(30)11-13-24/h3-5,7-8,10-13,15-17H,2,6,9,14,19H2,1H3,(H,33,36)(H,34,35)/b22-15-
InChIKeyFZYLHECJLJKSQH-JCMHNJIXSA-N
XLogP5.50
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.45
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126249695
(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126370868
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]prop-2-enamide
CID 126370412
(Z)-3-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126249491
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126267842
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126055938
(E)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126228928
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126262699
(Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126235463
(E)-N-benzyl-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 6512183
(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide
CID 126261510
(E)-N-benzyl-3-[3-bromo-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126380015

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide (CID 126236937) is (Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc(I)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of (Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is FZYLHECJLJKSQH-JCMHNJIXSA-N. The full InChI is InChI=1S/C29H27FIN3O4/c1-2-37-26-17-21(15-22(18-32)29(36)33-14-6-9-20-7-4-3-5-8-20)16-25(31)28(26)38-19-27(35)34-24-12-10-23(30)11-13-24/h3-5,7-8,10-13,15-17H,2,6,9,14,19H2,1H3,(H,33,36)(H,34,35)/b22-15-.
What are the key properties of (Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide?
(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 627.45 g/mol, XLogP of 5.50, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126236937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).