1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-chloro-4-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one

C20H16Cl2F2N4O2 — CID 89149909

IUPAC1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-chloro-4-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one
SMILESC=C(/C=C(/c1ccc(F)c(Cl)c1)N(N)c1ccc(F)c(Cl)c1)C(=O)N1CNC(=O)C1
InChIInChI=1S/C20H16Cl2F2N4O2/c1-11(20(30)27-9-19(29)26-10-27)6-18(12-2-4-16(23)14(21)7-12)28(25)13-3-5-17(24)15(22)8-13/h2-8H,1,9-10,25H2,(H,26,29)/b18-6-
InChIKeyJFYJSRFHDPSAMT-FXBPXSCXSA-N
MW453.28 g/mol
LogP3.46
Rot. Bonds5

About 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-chloro-4-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one

1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-chloro-4-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one (PubChem CID 89149909) has the molecular formula C20H16Cl2F2N4O2 and a molecular weight of 453.28 g/mol. Its IUPAC name is 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-chloro-4-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one.

Molecular Properties

Compound Name1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-chloro-4-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one
PubChem CID89149909
Molecular FormulaC20H16Cl2F2N4O2
Molecular Weight453.28 g/mol
Exact Mass452.06
IUPAC Name1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-chloro-4-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one
SMILESC=C(/C=C(/c1ccc(F)c(Cl)c1)N(N)c1ccc(F)c(Cl)c1)C(=O)N1CNC(=O)C1
InChIInChI=1S/C20H16Cl2F2N4O2/c1-11(20(30)27-9-19(29)26-10-27)6-18(12-2-4-16(23)14(21)7-12)28(25)13-3-5-17(24)15(22)8-13/h2-8H,1,9-10,25H2,(H,26,29)/b18-6-
InChIKeyJFYJSRFHDPSAMT-FXBPXSCXSA-N
XLogP3.46
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-chloro-4-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one?
The IUPAC name of 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-chloro-4-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one (CID 89149909) is 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-chloro-4-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one.
What is the SMILES notation for 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-chloro-4-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one?
The canonical SMILES for 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-chloro-4-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one is C=C(/C=C(/c1ccc(F)c(Cl)c1)N(N)c1ccc(F)c(Cl)c1)C(=O)N1CNC(=O)C1.
What is the InChIKey of 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-chloro-4-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one?
The InChIKey is JFYJSRFHDPSAMT-FXBPXSCXSA-N. The full InChI is InChI=1S/C20H16Cl2F2N4O2/c1-11(20(30)27-9-19(29)26-10-27)6-18(12-2-4-16(23)14(21)7-12)28(25)13-3-5-17(24)15(22)8-13/h2-8H,1,9-10,25H2,(H,26,29)/b18-6-.
What are the key properties of 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-chloro-4-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one?
1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-chloro-4-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one has a molecular weight of 453.28 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-chloro-4-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one is sourced from PubChem (CID 89149909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).