(Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid

C18H14ClN3O2 — CID 135136339

IUPAC(Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid
SMILESC=N/C(=C\C(=C/C)C(=O)O)Cc1cc(C#N)c2ncc(Cl)cc2c1
InChIInChI=1S/C18H14ClN3O2/c1-3-12(18(23)24)8-16(21-2)6-11-4-13-7-15(19)10-22-17(13)14(5-11)9-20/h3-5,7-8,10H,2,6H2,1H3,(H,23,24)/b12-3+,16-8-
InChIKeyVHIBLACOKSEVFY-SMTKOIBMSA-N
MW339.78 g/mol
LogP3.92
Rot. Bonds5

About (Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid

(Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid (PubChem CID 135136339) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is (Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid.

Molecular Properties

Compound Name(Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid
PubChem CID135136339
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name(Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid
SMILESC=N/C(=C\C(=C/C)C(=O)O)Cc1cc(C#N)c2ncc(Cl)cc2c1
InChIInChI=1S/C18H14ClN3O2/c1-3-12(18(23)24)8-16(21-2)6-11-4-13-7-15(19)10-22-17(13)14(5-11)9-20/h3-5,7-8,10H,2,6H2,1H3,(H,23,24)/b12-3+,16-8-
InChIKeyVHIBLACOKSEVFY-SMTKOIBMSA-N
XLogP3.92
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid?
The IUPAC name of (Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid (CID 135136339) is (Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid.
What is the SMILES notation for (Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid?
The canonical SMILES for (Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid is C=N/C(=C\C(=C/C)C(=O)O)Cc1cc(C#N)c2ncc(Cl)cc2c1.
What is the InChIKey of (Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid?
The InChIKey is VHIBLACOKSEVFY-SMTKOIBMSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-3-12(18(23)24)8-16(21-2)6-11-4-13-7-15(19)10-22-17(13)14(5-11)9-20/h3-5,7-8,10H,2,6H2,1H3,(H,23,24)/b12-3+,16-8-.
What are the key properties of (Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid?
(Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid has a molecular weight of 339.78 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid is sourced from PubChem (CID 135136339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).