1-hexoxy-4-(methoxymethyl)benzene;methyl 4-butoxybenzoate;methyl 4-chlorobenzoate;methyl 4-ethoxybenzoate;methyl 4-fluorobenzoate;tris(methyl 4-methylbenzoate);methyl 4-propoxybenzoate

C90H108ClFO21 — CID 160844829

About 1-hexoxy-4-(methoxymethyl)benzene;methyl 4-butoxybenzoate;methyl 4-chlorobenzoate;methyl 4-ethoxybenzoate;methyl 4-fluorobenzoate;tris(methyl 4-methylbenzoate);methyl 4-propoxybenzoate

1-hexoxy-4-(methoxymethyl)benzene;methyl 4-butoxybenzoate;methyl 4-chlorobenzoate;methyl 4-ethoxybenzoate;methyl 4-fluorobenzoate;tris(methyl 4-methylbenzoate);methyl 4-propoxybenzoate (PubChem CID 160844829) has the molecular formula C90H108ClFO21 and a molecular weight of 1580.28 g/mol. Its IUPAC name is 1-hexoxy-4-(methoxymethyl)benzene;methyl 4-butoxybenzoate;methyl 4-chlorobenzoate;methyl 4-ethoxybenzoate;methyl 4-fluorobenzoate;tris(methyl 4-methylbenzoate);methyl 4-propoxybenzoate.

Molecular Properties

• Compound Name: 1-hexoxy-4-(methoxymethyl)benzene;methyl 4-butoxybenzoate;methyl 4-chlorobenzoate;methyl 4-ethoxybenzoate;methyl 4-fluorobenzoate;tris(methyl 4-methylbenzoate);methyl 4-propoxybenzoate
• PubChem CID: 160844829
• Molecular Formula: C90H108ClFO21
• Molecular Weight: 1580.28 g/mol
• Exact Mass: 1578.71
• IUPAC Name: 1-hexoxy-4-(methoxymethyl)benzene;methyl 4-butoxybenzoate;methyl 4-chlorobenzoate;methyl 4-ethoxybenzoate;methyl 4-fluorobenzoate;tris(methyl 4-methylbenzoate);methyl 4-propoxybenzoate
• SMILES: CCCCCCOc1ccc(COC)cc1.CCCCOc1ccc(C(=O)OC)cc1.CCCOc1ccc(C(=O)OC)cc1.CCOc1ccc(C(=O)OC)cc1.COC(=O)c1ccc(C)cc1.COC(=O)c1ccc(C)cc1.COC(=O)c1ccc(C)cc1.COC(=O)c1ccc(Cl)cc1.COC(=O)c1ccc(F)cc1
• InChI: InChI=1S/C14H22O2.C12H16O3.C11H14O3.C10H12O3.3C9H10O2.C8H7ClO2.C8H7FO2/c1-3-4-5-6-11-16-14-9-7-13(8-10-14)12-15-2;1-3-4-9-15-11-7-5-10(6-8-11)12(13)14-2;1-3-8-14-10-6-4-9(5-7-10)11(12)13-2;1-3-13-9-6-4-8(5-7-9)10(11)12-2;3*1-7-3-5-8(6-4-7)9(10)11-2;2*1-11-8(10)6-2-4-7(9)5-3-6/h7-10H,3-6,11-12H2,1-2H3;5-8H,3-4,9H2,1-2H3;4-7H,3,8H2,1-2H3;4-7H,3H2,1-2H3;3*3-6H,1-2H3;2*2-5H,1H3
• InChIKey: SIMUANJRNAYNEP-UHFFFAOYSA-N
• XLogP: 19.66
• TPSA: 256.55 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1580.28
LogP ≤ 5	19.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-4-(methoxymethyl)benzene;methyl 4-butoxybenzoate;methyl 4-chlorobenzoate;methyl 4-ethoxybenzoate;methyl 4-fluorobenzoate;tris(methyl 4-methylbenzoate);methyl 4-propoxybenzoate?

The IUPAC name of 1-hexoxy-4-(methoxymethyl)benzene;methyl 4-butoxybenzoate;methyl 4-chlorobenzoate;methyl 4-ethoxybenzoate;methyl 4-fluorobenzoate;tris(methyl 4-methylbenzoate);methyl 4-propoxybenzoate (CID 160844829) is 1-hexoxy-4-(methoxymethyl)benzene;methyl 4-butoxybenzoate;methyl 4-chlorobenzoate;methyl 4-ethoxybenzoate;methyl 4-fluorobenzoate;tris(methyl 4-methylbenzoate);methyl 4-propoxybenzoate.

What is the SMILES notation for 1-hexoxy-4-(methoxymethyl)benzene;methyl 4-butoxybenzoate;methyl 4-chlorobenzoate;methyl 4-ethoxybenzoate;methyl 4-fluorobenzoate;tris(methyl 4-methylbenzoate);methyl 4-propoxybenzoate?

The canonical SMILES for 1-hexoxy-4-(methoxymethyl)benzene;methyl 4-butoxybenzoate;methyl 4-chlorobenzoate;methyl 4-ethoxybenzoate;methyl 4-fluorobenzoate;tris(methyl 4-methylbenzoate);methyl 4-propoxybenzoate is CCCCCCOc1ccc(COC)cc1.CCCCOc1ccc(C(=O)OC)cc1.CCCOc1ccc(C(=O)OC)cc1.CCOc1ccc(C(=O)OC)cc1.COC(=O)c1ccc(C)cc1.COC(=O)c1ccc(C)cc1.COC(=O)c1ccc(C)cc1.COC(=O)c1ccc(Cl)cc1.COC(=O)c1ccc(F)cc1.

What is the InChIKey of 1-hexoxy-4-(methoxymethyl)benzene;methyl 4-butoxybenzoate;methyl 4-chlorobenzoate;methyl 4-ethoxybenzoate;methyl 4-fluorobenzoate;tris(methyl 4-methylbenzoate);methyl 4-propoxybenzoate?

The InChIKey is SIMUANJRNAYNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C12H16O3.C11H14O3.C10H12O3.3C9H10O2.C8H7ClO2.C8H7FO2/c1-3-4-5-6-11-16-14-9-7-13(8-10-14)12-15-2;1-3-4-9-15-11-7-5-10(6-8-11)12(13)14-2;1-3-8-14-10-6-4-9(5-7-10)11(12)13-2;1-3-13-9-6-4-8(5-7-9)10(11)12-2;3*1-7-3-5-8(6-4-7)9(10)11-2;2*1-11-8(10)6-2-4-7(9)5-3-6/h7-10H,3-6,11-12H2,1-2H3;5-8H,3-4,9H2,1-2H3;4-7H,3,8H2,1-2H3;4-7H,3H2,1-2H3;3*3-6H,1-2H3;2*2-5H,1H3.

What are the key properties of 1-hexoxy-4-(methoxymethyl)benzene;methyl 4-butoxybenzoate;methyl 4-chlorobenzoate;methyl 4-ethoxybenzoate;methyl 4-fluorobenzoate;tris(methyl 4-methylbenzoate);methyl 4-propoxybenzoate?

1-hexoxy-4-(methoxymethyl)benzene;methyl 4-butoxybenzoate;methyl 4-chlorobenzoate;methyl 4-ethoxybenzoate;methyl 4-fluorobenzoate;tris(methyl 4-methylbenzoate);methyl 4-propoxybenzoate has a molecular weight of 1580.28 g/mol, XLogP of 19.66, 25 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexoxy-4-(methoxymethyl)benzene;methyl 4-butoxybenzoate;methyl 4-chlorobenzoate;methyl 4-ethoxybenzoate;methyl 4-fluorobenzoate;tris(methyl 4-methylbenzoate);methyl 4-propoxybenzoate is sourced from PubChem (CID 160844829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).