(Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid

C18H13ClFN3O2 — CID 89149928

IUPAC(Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid
SMILESC=C(/C=C(/c1cc(F)cc(Cl)c1)N(N)c1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C18H13ClFN3O2/c1-11(18(24)25)5-17(13-7-14(19)9-15(20)8-13)23(22)16-4-2-3-12(6-16)10-21/h2-9H,1,22H2,(H,24,25)/b17-5-
InChIKeyCIGBHGVCPXLXMY-ZWSORDCHSA-N
MW357.77 g/mol
LogP3.71
Rot. Bonds5

About (Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid

(Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid (PubChem CID 89149928) has the molecular formula C18H13ClFN3O2 and a molecular weight of 357.77 g/mol. Its IUPAC name is (Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid
PubChem CID89149928
Molecular FormulaC18H13ClFN3O2
Molecular Weight357.77 g/mol
Exact Mass357.07
IUPAC Name(Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid
SMILESC=C(/C=C(/c1cc(F)cc(Cl)c1)N(N)c1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C18H13ClFN3O2/c1-11(18(24)25)5-17(13-7-14(19)9-15(20)8-13)23(22)16-4-2-3-12(6-16)10-21/h2-9H,1,22H2,(H,24,25)/b17-5-
InChIKeyCIGBHGVCPXLXMY-ZWSORDCHSA-N
XLogP3.71
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 53.71
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 (Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid?
The IUPAC name of (Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid (CID 89149928) is (Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid.
What is the SMILES notation for (Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid?
The canonical SMILES for (Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid is C=C(/C=C(/c1cc(F)cc(Cl)c1)N(N)c1cccc(C#N)c1)C(=O)O.
What is the InChIKey of (Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid?
The InChIKey is CIGBHGVCPXLXMY-ZWSORDCHSA-N. The full InChI is InChI=1S/C18H13ClFN3O2/c1-11(18(24)25)5-17(13-7-14(19)9-15(20)8-13)23(22)16-4-2-3-12(6-16)10-21/h2-9H,1,22H2,(H,24,25)/b17-5-.
What are the key properties of (Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid?
(Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid has a molecular weight of 357.77 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid is sourced from PubChem (CID 89149928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).