[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate

C37H45ClO7 — CID 101067920

About [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate

[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate (PubChem CID 101067920) has the molecular formula C37H45ClO7 and a molecular weight of 637.21 g/mol. Its IUPAC name is [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate.

Molecular Properties

• Compound Name: [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
• PubChem CID: 101067920
• Molecular Formula: C37H45ClO7
• Molecular Weight: 637.21 g/mol
• Exact Mass: 636.29
• IUPAC Name: [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
• SMILES: CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCCCCC)cc3)cc2)cc1Cl
• InChI: InChI=1S/C37H45ClO7/c1-4-6-8-10-11-13-24-42-34-23-20-31(26-33(34)38)28-14-16-29(17-15-28)37(41)45-32-21-18-30(19-22-32)36(40)44-27(3)35(39)43-25-12-9-7-5-2/h14-23,26-27H,4-13,24-25H2,1-3H3/t27-/m0/s1
• InChIKey: XCGIEGBSASEQKD-MHZLTWQESA-N
• XLogP: 9.63
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.21
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate?

The IUPAC name of [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate (CID 101067920) is [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate.

What is the SMILES notation for [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate?

The canonical SMILES for [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCCCCC)cc3)cc2)cc1Cl.

What is the InChIKey of [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate?

The InChIKey is XCGIEGBSASEQKD-MHZLTWQESA-N. The full InChI is InChI=1S/C37H45ClO7/c1-4-6-8-10-11-13-24-42-34-23-20-31(26-33(34)38)28-14-16-29(17-15-28)37(41)45-32-21-18-30(19-22-32)36(40)44-27(3)35(39)43-25-12-9-7-5-2/h14-23,26-27H,4-13,24-25H2,1-3H3/t27-/m0/s1.

What are the key properties of [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate?

[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate has a molecular weight of 637.21 g/mol, XLogP of 9.63, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate is sourced from PubChem (CID 101067920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).