(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[(6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]prop-2-enamide

C28H30F2N2O6 — CID 67995610

About (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[(6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]prop-2-enamide

(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[(6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]prop-2-enamide (PubChem CID 67995610) has the molecular formula C28H30F2N2O6 and a molecular weight of 528.55 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[(6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[(6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]prop-2-enamide
• PubChem CID: 67995610
• Molecular Formula: C28H30F2N2O6
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.21
• IUPAC Name: (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[(6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]prop-2-enamide
• SMILES: COc1ccc2nccc(OC[C@@H]3CC[C@@H](NC(=O)/C=C/c4cc(F)ccc4F)[C@H](C[C@H](O)CO)O3)c2c1
• InChI: InChI=1S/C28H30F2N2O6/c1-36-20-4-7-24-22(14-20)26(10-11-31-24)37-16-21-5-8-25(27(38-21)13-19(34)15-33)32-28(35)9-2-17-12-18(29)3-6-23(17)30/h2-4,6-7,9-12,14,19,21,25,27,33-34H,5,8,13,15-16H2,1H3,(H,32,35)/b9-2+/t19-,21-,25+,27-/m0/s1
• InChIKey: OQMRMUAUTQUTOQ-DZEFFVETSA-N
• XLogP: 3.39
• TPSA: 110.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(2S)-2,3-dihydroxypropyl]-6-[(6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]prop-2-enamide?

The IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[(6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]prop-2-enamide (CID 67995610) is (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[(6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[(6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[(6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]prop-2-enamide is COc1ccc2nccc(OC[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-[(2S)-2,3-dihydroxypropyl]-6-[(6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]prop-2-enamide?

The InChIKey is OQMRMUAUTQUTOQ-DZEFFVETSA-N. The full InChI is InChI=1S/C28H30F2N2O6/c1-36-20-4-7-24-22(14-20)26(10-11-31-24)37-16-21-5-8-25(27(38-21)13-19(34)15-33)32-28(35)9-2-17-12-18(29)3-6-23(17)30/h2-4,6-7,9-12,14,19,21,25,27,33-34H,5,8,13,15-16H2,1H3,(H,32,35)/b9-2+/t19-,21-,25+,27-/m0/s1.

What are the key properties of (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[(6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]prop-2-enamide?

(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[(6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]prop-2-enamide has a molecular weight of 528.55 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[(6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]prop-2-enamide is sourced from PubChem (CID 67995610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).