2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]propyl]propanedioic acid

C33H34FNO7 — CID 143996871

About 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]propyl]propanedioic acid

2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]propyl]propanedioic acid (PubChem CID 143996871) has the molecular formula C33H34FNO7 and a molecular weight of 575.63 g/mol. Its IUPAC name is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]propyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]propyl]propanedioic acid
• PubChem CID: 143996871
• Molecular Formula: C33H34FNO7
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.23
• IUPAC Name: 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]propyl]propanedioic acid
• SMILES: O=C(O)C(CCCC1=C=C=C([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CCCO)cc2)C=C1)C(=O)O
• InChI: InChI=1S/C33H34FNO7/c34-25-14-12-23(13-15-25)29(37)19-18-27-30(35(31(27)38)26-16-8-22(9-17-26)4-2-20-36)24-10-6-21(7-11-24)3-1-5-28(32(39)40)33(41)42/h6,8-10,12-17,27-30,36-37H,1-5,18-20H2,(H,39,40)(H,41,42)/t27-,29+,30-/m1/s1
• InChIKey: DQHNWKHETNEPTB-CCNCKIRNSA-N
• XLogP: 4.73
• TPSA: 135.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]propyl]propanedioic acid?

The IUPAC name of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]propyl]propanedioic acid (CID 143996871) is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]propyl]propanedioic acid.

What is the SMILES notation for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]propyl]propanedioic acid?

The canonical SMILES for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]propyl]propanedioic acid is O=C(O)C(CCCC1=C=C=C([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CCCO)cc2)C=C1)C(=O)O.

What is the InChIKey of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]propyl]propanedioic acid?

The InChIKey is DQHNWKHETNEPTB-CCNCKIRNSA-N. The full InChI is InChI=1S/C33H34FNO7/c34-25-14-12-23(13-15-25)29(37)19-18-27-30(35(31(27)38)26-16-8-22(9-17-26)4-2-20-36)24-10-6-21(7-11-24)3-1-5-28(32(39)40)33(41)42/h6,8-10,12-17,27-30,36-37H,1-5,18-20H2,(H,39,40)(H,41,42)/t27-,29+,30-/m1/s1.

What are the key properties of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]propyl]propanedioic acid?

2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]propyl]propanedioic acid has a molecular weight of 575.63 g/mol, XLogP of 4.73, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]propyl]propanedioic acid is sourced from PubChem (CID 143996871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).