(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide

C29H32F2N2O5 — CID 67996121

About (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide

(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide (PubChem CID 67996121) has the molecular formula C29H32F2N2O5 and a molecular weight of 526.58 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide
• PubChem CID: 67996121
• Molecular Formula: C29H32F2N2O5
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.23
• IUPAC Name: (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide
• SMILES: COc1cnc2cccc(CC[C@H]3CC[C@@H](NC(=O)/C=C/c4cc(F)ccc4F)[C@H](C[C@@H](O)CO)O3)c2c1
• InChI: InChI=1S/C29H32F2N2O5/c1-37-23-15-24-18(3-2-4-26(24)32-16-23)5-8-22-9-11-27(28(38-22)14-21(35)17-34)33-29(36)12-6-19-13-20(30)7-10-25(19)31/h2-4,6-7,10,12-13,15-16,21-22,27-28,34-35H,5,8-9,11,14,17H2,1H3,(H,33,36)/b12-6+/t21-,22+,27-,28+/m1/s1
• InChIKey: LGAYIDFNDPOKAG-ANJDBMBDSA-N
• XLogP: 3.94
• TPSA: 100.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide?

The IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide (CID 67996121) is (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide is COc1cnc2cccc(CC[C@H]3CC[C@@H](NC(=O)/C=C/c4cc(F)ccc4F)[C@H](C[C@@H](O)CO)O3)c2c1.

What is the InChIKey of (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide?

The InChIKey is LGAYIDFNDPOKAG-ANJDBMBDSA-N. The full InChI is InChI=1S/C29H32F2N2O5/c1-37-23-15-24-18(3-2-4-26(24)32-16-23)5-8-22-9-11-27(28(38-22)14-21(35)17-34)33-29(36)12-6-19-13-20(30)7-10-25(19)31/h2-4,6-7,10,12-13,15-16,21-22,27-28,34-35H,5,8-9,11,14,17H2,1H3,(H,33,36)/b12-6+/t21-,22+,27-,28+/m1/s1.

What are the key properties of (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide?

(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide has a molecular weight of 526.58 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide is sourced from PubChem (CID 67996121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).