(E,2E)-N-[3,5-difluoro-4-[7-(2-hydroxyethoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enamide

C26H25F2N3O6 — CID 168942983

About (E,2E)-N-[3,5-difluoro-4-[7-(2-hydroxyethoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enamide

(E,2E)-N-[3,5-difluoro-4-[7-(2-hydroxyethoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enamide (PubChem CID 168942983) has the molecular formula C26H25F2N3O6 and a molecular weight of 513.50 g/mol. Its IUPAC name is (E,2E)-N-[3,5-difluoro-4-[7-(2-hydroxyethoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enamide.

Molecular Properties

• Compound Name: (E,2E)-N-[3,5-difluoro-4-[7-(2-hydroxyethoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enamide
• PubChem CID: 168942983
• Molecular Formula: C26H25F2N3O6
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.17
• IUPAC Name: (E,2E)-N-[3,5-difluoro-4-[7-(2-hydroxyethoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enamide
• SMILES: C=N/C=C(C(=O)Nc1cc(F)c(Oc2ccnc3cc(OCCO)c(OC)cc23)c(F)c1)\C(=C/C)OC
• InChI: InChI=1S/C26H25F2N3O6/c1-5-21(34-3)17(14-29-2)26(33)31-15-10-18(27)25(19(28)11-15)37-22-6-7-30-20-13-24(36-9-8-32)23(35-4)12-16(20)22/h5-7,10-14,32H,2,8-9H2,1,3-4H3,(H,31,33)/b17-14+,21-5+
• InChIKey: FERSZFVQXDNPKH-RWYKNCLLSA-N
• XLogP: 4.76
• TPSA: 111.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2E)-N-[3,5-difluoro-4-[7-(2-hydroxyethoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enamide?

The IUPAC name of (E,2E)-N-[3,5-difluoro-4-[7-(2-hydroxyethoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enamide (CID 168942983) is (E,2E)-N-[3,5-difluoro-4-[7-(2-hydroxyethoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enamide.

What is the SMILES notation for (E,2E)-N-[3,5-difluoro-4-[7-(2-hydroxyethoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enamide?

The canonical SMILES for (E,2E)-N-[3,5-difluoro-4-[7-(2-hydroxyethoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enamide is C=N/C=C(C(=O)Nc1cc(F)c(Oc2ccnc3cc(OCCO)c(OC)cc23)c(F)c1)\C(=C/C)OC.

What is the InChIKey of (E,2E)-N-[3,5-difluoro-4-[7-(2-hydroxyethoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enamide?

The InChIKey is FERSZFVQXDNPKH-RWYKNCLLSA-N. The full InChI is InChI=1S/C26H25F2N3O6/c1-5-21(34-3)17(14-29-2)26(33)31-15-10-18(27)25(19(28)11-15)37-22-6-7-30-20-13-24(36-9-8-32)23(35-4)12-16(20)22/h5-7,10-14,32H,2,8-9H2,1,3-4H3,(H,31,33)/b17-14+,21-5+.

What are the key properties of (E,2E)-N-[3,5-difluoro-4-[7-(2-hydroxyethoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enamide?

(E,2E)-N-[3,5-difluoro-4-[7-(2-hydroxyethoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enamide has a molecular weight of 513.50 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2E)-N-[3,5-difluoro-4-[7-(2-hydroxyethoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enamide is sourced from PubChem (CID 168942983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).