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

C31H43ClO6 — CID 118052753

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

[(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-yl] acetate (PubChem CID 118052753) has the molecular formula C31H43ClO6 and a molecular weight of 547.13 g/mol. Its IUPAC name is [(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
• PubChem CID: 118052753
• Molecular Formula: C31H43ClO6
• Molecular Weight: 547.13 g/mol
• Exact Mass: 546.27
• IUPAC Name: [(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
• SMILES: C=C(C)O[C@@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@H](COCCCC)OC(C)=O)cc2)cc1C
• InChI: InChI=1S/C31H43ClO6/c1-8-9-16-34-19-29(38-24(5)33)21-35-27-13-10-25(11-14-27)31(6,7)26-12-15-30(23(4)17-26)36-20-28(18-32)37-22(2)3/h10-15,17,28-29H,2,8-9,16,18-21H2,1,3-7H3/t28-,29-/m0/s1
• InChIKey: BLNLFTRGWOSMEL-VMPREFPWSA-N
• XLogP: 6.98
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.13
LogP ≤ 5	6.98
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-yl] acetate (CID 118052753) is [(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-yl] acetate.

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

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

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

The InChIKey is BLNLFTRGWOSMEL-VMPREFPWSA-N. The full InChI is InChI=1S/C31H43ClO6/c1-8-9-16-34-19-29(38-24(5)33)21-35-27-13-10-25(11-14-27)31(6,7)26-12-15-30(23(4)17-26)36-20-28(18-32)37-22(2)3/h10-15,17,28-29H,2,8-9,16,18-21H2,1,3-7H3/t28-,29-/m0/s1.

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

[(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-yl] acetate has a molecular weight of 547.13 g/mol, XLogP of 6.98, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-yl] acetate is sourced from PubChem (CID 118052753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).