(Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide

C14H11I2N3O3 — CID 126244146

IUPAC(Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide
SMILESC=CCOc1c(I)cc(/C=C(/C#N)C(=O)NC(N)=O)cc1I
InChIInChI=1S/C14H11I2N3O3/c1-2-3-22-12-10(15)5-8(6-11(12)16)4-9(7-17)13(20)19-14(18)21/h2,4-6H,1,3H2,(H3,18,19,20,21)/b9-4-
InChIKeyYFRDBAYPBOXNNL-WTKPLQERSA-N
MW523.07 g/mol
LogP2.56
Rot. Bonds5

About (Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide

(Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide (PubChem CID 126244146) has the molecular formula C14H11I2N3O3 and a molecular weight of 523.07 g/mol. Its IUPAC name is (Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide
PubChem CID126244146
Molecular FormulaC14H11I2N3O3
Molecular Weight523.07 g/mol
Exact Mass522.89
IUPAC Name(Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide
SMILESC=CCOc1c(I)cc(/C=C(/C#N)C(=O)NC(N)=O)cc1I
InChIInChI=1S/C14H11I2N3O3/c1-2-3-22-12-10(15)5-8(6-11(12)16)4-9(7-17)13(20)19-14(18)21/h2,4-6H,1,3H2,(H3,18,19,20,21)/b9-4-
InChIKeyYFRDBAYPBOXNNL-WTKPLQERSA-N
XLogP2.56
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.07
LogP ≤ 52.56
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 126261926
ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate
CID 126257485
4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126236535
(E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 98060886
ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 632976
(E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248750
(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide
CID 126256842
2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 77115426
(Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide
CID 126233719
(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126250187
(Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 126227617
(Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360174

Frequently Asked Questions

What is the IUPAC name of (Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide (CID 126244146) is (Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide is C=CCOc1c(I)cc(/C=C(/C#N)C(=O)NC(N)=O)cc1I.
What is the InChIKey of (Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide?
The InChIKey is YFRDBAYPBOXNNL-WTKPLQERSA-N. The full InChI is InChI=1S/C14H11I2N3O3/c1-2-3-22-12-10(15)5-8(6-11(12)16)4-9(7-17)13(20)19-14(18)21/h2,4-6H,1,3H2,(H3,18,19,20,21)/b9-4-.
What are the key properties of (Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide?
(Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide has a molecular weight of 523.07 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126244146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).