2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid

C33H43ClO4 — CID 175659086

About 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid

2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid (PubChem CID 175659086) has the molecular formula C33H43ClO4 and a molecular weight of 539.16 g/mol. Its IUPAC name is 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
• PubChem CID: 175659086
• Molecular Formula: C33H43ClO4
• Molecular Weight: 539.16 g/mol
• Exact Mass: 538.28
• IUPAC Name: 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
• SMILES: C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CCC2CCCC2)O[C@@H]1c1c(C)cc(C(C)C)cc1OCC(=O)O
• InChI: InChI=1S/C33H43ClO4/c1-20(2)25-16-22(5)32(30(17-25)37-19-31(35)36)33-27(21(3)4)18-28(24-11-13-26(34)14-12-24)29(38-33)15-10-23-8-6-7-9-23/h11-14,16-17,20,23,27-29,33H,3,6-10,15,18-19H2,1-2,4-5H3,(H,35,36)/t27-,28-,29+,33+/m1/s1
• InChIKey: UFRJAYGOVMDYCK-YGGCMVMVSA-N
• XLogP: 9.01
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.16
LogP ≤ 5	9.01
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-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?

The IUPAC name of 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid (CID 175659086) is 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CCC2CCCC2)O[C@@H]1c1c(C)cc(C(C)C)cc1OCC(=O)O.

What is the InChIKey of 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?

The InChIKey is UFRJAYGOVMDYCK-YGGCMVMVSA-N. The full InChI is InChI=1S/C33H43ClO4/c1-20(2)25-16-22(5)32(30(17-25)37-19-31(35)36)33-27(21(3)4)18-28(24-11-13-26(34)14-12-24)29(38-33)15-10-23-8-6-7-9-23/h11-14,16-17,20,23,27-29,33H,3,6-10,15,18-19H2,1-2,4-5H3,(H,35,36)/t27-,28-,29+,33+/m1/s1.

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

2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid has a molecular weight of 539.16 g/mol, XLogP of 9.01, 10 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-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid is sourced from PubChem (CID 175659086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).