About (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(2-amino-2-oxoethyl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide
(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(2-amino-2-oxoethyl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide (PubChem CID 88973616) has the molecular formula C19H16Cl2F2N4O2
and a molecular weight of 441.27 g/mol. Its IUPAC name is (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(2-amino-2-oxoethyl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide.
Molecular Properties
| Compound Name | (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(2-amino-2-oxoethyl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide |
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| PubChem CID | 88973616 |
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| Molecular Formula | C19H16Cl2F2N4O2 |
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| Molecular Weight | 441.27 g/mol |
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| Exact Mass | 440.06 |
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| IUPAC Name | (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(2-amino-2-oxoethyl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide |
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| SMILES | C=C(/C=C(/c1cc(F)cc(Cl)c1)N(N)c1ccc(F)c(Cl)c1)C(=O)NCC(N)=O |
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| InChI | InChI=1S/C19H16Cl2F2N4O2/c1-10(19(29)26-9-18(24)28)4-17(11-5-12(20)7-13(22)6-11)27(25)14-2-3-16(23)15(21)8-14/h2-8H,1,9,25H2,(H2,24,28)(H,26,29)/b17-4- |
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| InChIKey | BLUUNWVXMCYHCK-INGKJJEOSA-N |
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| XLogP | 3.15 |
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| TPSA | 101.45 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 441.27 |
| LogP ≤ 5 | 3.15 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(2-amino-2-oxoethyl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide?
The IUPAC name of (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(2-amino-2-oxoethyl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide (CID 88973616) is (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(2-amino-2-oxoethyl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide.
What is the SMILES notation for (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(2-amino-2-oxoethyl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide?
The canonical SMILES for (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(2-amino-2-oxoethyl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide is C=C(/C=C(/c1cc(F)cc(Cl)c1)N(N)c1ccc(F)c(Cl)c1)C(=O)NCC(N)=O.
What is the InChIKey of (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(2-amino-2-oxoethyl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide?
The InChIKey is BLUUNWVXMCYHCK-INGKJJEOSA-N. The full InChI is InChI=1S/C19H16Cl2F2N4O2/c1-10(19(29)26-9-18(24)28)4-17(11-5-12(20)7-13(22)6-11)27(25)14-2-3-16(23)15(21)8-14/h2-8H,1,9,25H2,(H2,24,28)(H,26,29)/b17-4-.
What are the key properties of (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(2-amino-2-oxoethyl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide?
(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(2-amino-2-oxoethyl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide has a molecular weight of 441.27 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(N-amino-3-chloro-4-fluoroanilino)-N-(2-amino-2-oxoethyl)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enamide is sourced from PubChem (CID 88973616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).