[(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate

C28H37ClO6 — CID 118052729

About [(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate

[(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate (PubChem CID 118052729) has the molecular formula C28H37ClO6 and a molecular weight of 505.05 g/mol. Its IUPAC name is [(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
• PubChem CID: 118052729
• Molecular Formula: C28H37ClO6
• Molecular Weight: 505.05 g/mol
• Exact Mass: 504.23
• IUPAC Name: [(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
• SMILES: C=C(C)O[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@H](COC)OC(C)=O)cc2)cc1C
• InChI: InChI=1S/C28H37ClO6/c1-19(2)34-25(15-29)17-33-27-13-10-23(14-20(27)3)28(5,6)22-8-11-24(12-9-22)32-18-26(16-31-7)35-21(4)30/h8-14,25-26H,1,15-18H2,2-7H3/t25-,26+/m1/s1
• InChIKey: ROHXDJLUKBEVHS-FTJBHMTQSA-N
• XLogP: 5.81
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.05
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate (CID 118052729) is [(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate is C=C(C)O[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@H](COC)OC(C)=O)cc2)cc1C.

What is the InChIKey of [(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate?

The InChIKey is ROHXDJLUKBEVHS-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H37ClO6/c1-19(2)34-25(15-29)17-33-27-13-10-23(14-20(27)3)28(5,6)22-8-11-24(12-9-22)32-18-26(16-31-7)35-21(4)30/h8-14,25-26H,1,15-18H2,2-7H3/t25-,26+/m1/s1.

What are the key properties of [(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate?

[(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate has a molecular weight of 505.05 g/mol, XLogP of 5.81, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate is sourced from PubChem (CID 118052729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).