methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate

C26H33ClF2O7 — CID 155154752

About methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate

methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate (PubChem CID 155154752) has the molecular formula C26H33ClF2O7 and a molecular weight of 530.99 g/mol. Its IUPAC name is methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate.

Molecular Properties

• Compound Name: methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate
• PubChem CID: 155154752
• Molecular Formula: C26H33ClF2O7
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.19
• IUPAC Name: methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate
• SMILES: CCCCOc1c(C)cc(C(C)(C)c2ccc(OC(F)(F)C(O)(O)C(OC)C(=O)OC)cc2)cc1Cl
• InChI: InChI=1S/C26H33ClF2O7/c1-7-8-13-35-21-16(2)14-18(15-20(21)27)24(3,4)17-9-11-19(12-10-17)36-26(28,29)25(31,32)22(33-5)23(30)34-6/h9-12,14-15,22,31-32H,7-8,13H2,1-6H3
• InChIKey: IJZLWOUHENZEPN-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate?

The IUPAC name of methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate (CID 155154752) is methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate.

What is the SMILES notation for methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate?

The canonical SMILES for methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate is CCCCOc1c(C)cc(C(C)(C)c2ccc(OC(F)(F)C(O)(O)C(OC)C(=O)OC)cc2)cc1Cl.

What is the InChIKey of methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate?

The InChIKey is IJZLWOUHENZEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF2O7/c1-7-8-13-35-21-16(2)14-18(15-20(21)27)24(3,4)17-9-11-19(12-10-17)36-26(28,29)25(31,32)22(33-5)23(30)34-6/h9-12,14-15,22,31-32H,7-8,13H2,1-6H3.

What are the key properties of methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate?

methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate has a molecular weight of 530.99 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate is sourced from PubChem (CID 155154752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).