(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol

C27H39ClO4 — CID 118052763

About (2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol

(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 118052763) has the molecular formula C27H39ClO4 and a molecular weight of 463.06 g/mol. Its IUPAC name is (2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol
• PubChem CID: 118052763
• Molecular Formula: C27H39ClO4
• Molecular Weight: 463.06 g/mol
• Exact Mass: 462.25
• IUPAC Name: (2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol
• SMILES: CCCCOC[C@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](C)CCl)c(C)c2)cc1
• InChI: InChI=1S/C27H39ClO4/c1-6-7-14-30-18-24(29)19-31-25-11-8-22(9-12-25)27(4,5)23-10-13-26(21(3)15-23)32-17-20(2)16-28/h8-13,15,20,24,29H,6-7,14,16-19H2,1-5H3/t20-,24-/m0/s1
• InChIKey: UBANQDGYUZIERA-RDPSFJRHSA-N
• XLogP: 6.13
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.06
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol?

The IUPAC name of (2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol (CID 118052763) is (2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol.

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

The canonical SMILES for (2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol is CCCCOC[C@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](C)CCl)c(C)c2)cc1.

What is the InChIKey of (2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol?

The InChIKey is UBANQDGYUZIERA-RDPSFJRHSA-N. The full InChI is InChI=1S/C27H39ClO4/c1-6-7-14-30-18-24(29)19-31-25-11-8-22(9-12-25)27(4,5)23-10-13-26(21(3)15-23)32-17-20(2)16-28/h8-13,15,20,24,29H,6-7,14,16-19H2,1-5H3/t20-,24-/m0/s1.

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

(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 463.06 g/mol, XLogP of 6.13, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118052763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).