2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid

C33H37ClO4 — CID 155988986

About 2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid

2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid (PubChem CID 155988986) has the molecular formula C33H37ClO4 and a molecular weight of 533.11 g/mol. Its IUPAC name is 2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid
• PubChem CID: 155988986
• Molecular Formula: C33H37ClO4
• Molecular Weight: 533.11 g/mol
• Exact Mass: 532.24
• IUPAC Name: 2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid
• SMILES: C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](CC)O[C@@H]1c1cc(C(C)(C)c2ccccc2)ccc1OCC(=O)O
• InChI: InChI=1S/C33H37ClO4/c1-6-29-27(22-11-10-14-25(34)17-22)19-26(21(2)3)32(38-29)28-18-24(15-16-30(28)37-20-31(35)36)33(4,5)23-12-8-7-9-13-23/h7-18,26-27,29,32H,2,6,19-20H2,1,3-5H3,(H,35,36)/t26-,27-,29+,32+/m1/s1
• InChIKey: KLPCALYBACXDTJ-GISMLAESSA-N
• XLogP: 8.35
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.11
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid?

The IUPAC name of 2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid (CID 155988986) is 2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid?

The canonical SMILES for 2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](CC)O[C@@H]1c1cc(C(C)(C)c2ccccc2)ccc1OCC(=O)O.

What is the InChIKey of 2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid?

The InChIKey is KLPCALYBACXDTJ-GISMLAESSA-N. The full InChI is InChI=1S/C33H37ClO4/c1-6-29-27(22-11-10-14-25(34)17-22)19-26(21(2)3)32(38-29)28-18-24(15-16-30(28)37-20-31(35)36)33(4,5)23-12-8-7-9-13-23/h7-18,26-27,29,32H,2,6,19-20H2,1,3-5H3,(H,35,36)/t26-,27-,29+,32+/m1/s1.

What are the key properties of 2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid?

2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid has a molecular weight of 533.11 g/mol, XLogP of 8.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid is sourced from PubChem (CID 155988986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).