[2-(4-hexoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-hexoxybenzoyl)oxyacetyl]phenyl]benzoate

C42H46O8 — CID 2839771

IUPAC[2-(4-hexoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-hexoxybenzoyl)oxyacetyl]phenyl]benzoate
SMILESCCCCCCOc1ccc(C(=O)COC(=O)c2ccccc2-c2ccccc2C(=O)COC(=O)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C42H46O8/c1-3-5-7-13-27-47-33-23-19-31(20-24-33)39(43)29-50-42(46)38-18-12-10-16-36(38)35-15-9-11-17-37(35)40(44)30-49-41(45)32-21-25-34(26-22-32)48-28-14-8-6-4-2/h9-12,15-26H,3-8,13-14,27-30H2,1-2H3
InChIKeyVFVYSQKHDAFFQH-UHFFFAOYSA-N
MW678.82 g/mol
LogP9.35
Rot. Bonds21

About [2-(4-hexoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-hexoxybenzoyl)oxyacetyl]phenyl]benzoate

[2-(4-hexoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-hexoxybenzoyl)oxyacetyl]phenyl]benzoate (PubChem CID 2839771) has the molecular formula C42H46O8 and a molecular weight of 678.82 g/mol. Its IUPAC name is [2-(4-hexoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-hexoxybenzoyl)oxyacetyl]phenyl]benzoate.

Molecular Properties

Compound Name[2-(4-hexoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-hexoxybenzoyl)oxyacetyl]phenyl]benzoate
PubChem CID2839771
Molecular FormulaC42H46O8
Molecular Weight678.82 g/mol
Exact Mass678.32
IUPAC Name[2-(4-hexoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-hexoxybenzoyl)oxyacetyl]phenyl]benzoate
SMILESCCCCCCOc1ccc(C(=O)COC(=O)c2ccccc2-c2ccccc2C(=O)COC(=O)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C42H46O8/c1-3-5-7-13-27-47-33-23-19-31(20-24-33)39(43)29-50-42(46)38-18-12-10-16-36(38)35-15-9-11-17-37(35)40(44)30-49-41(45)32-21-25-34(26-22-32)48-28-14-8-6-4-2/h9-12,15-26H,3-8,13-14,27-30H2,1-2H3
InChIKeyVFVYSQKHDAFFQH-UHFFFAOYSA-N
XLogP9.35
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-hexoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-hexoxybenzoyl)oxyacetyl]phenyl]benzoate?
The IUPAC name of [2-(4-hexoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-hexoxybenzoyl)oxyacetyl]phenyl]benzoate (CID 2839771) is [2-(4-hexoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-hexoxybenzoyl)oxyacetyl]phenyl]benzoate.
What is the SMILES notation for [2-(4-hexoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-hexoxybenzoyl)oxyacetyl]phenyl]benzoate?
The canonical SMILES for [2-(4-hexoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-hexoxybenzoyl)oxyacetyl]phenyl]benzoate is CCCCCCOc1ccc(C(=O)COC(=O)c2ccccc2-c2ccccc2C(=O)COC(=O)c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of [2-(4-hexoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-hexoxybenzoyl)oxyacetyl]phenyl]benzoate?
The InChIKey is VFVYSQKHDAFFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46O8/c1-3-5-7-13-27-47-33-23-19-31(20-24-33)39(43)29-50-42(46)38-18-12-10-16-36(38)35-15-9-11-17-37(35)40(44)30-49-41(45)32-21-25-34(26-22-32)48-28-14-8-6-4-2/h9-12,15-26H,3-8,13-14,27-30H2,1-2H3.
What are the key properties of [2-(4-hexoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-hexoxybenzoyl)oxyacetyl]phenyl]benzoate?
[2-(4-hexoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-hexoxybenzoyl)oxyacetyl]phenyl]benzoate has a molecular weight of 678.82 g/mol, XLogP of 9.35, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hexoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-hexoxybenzoyl)oxyacetyl]phenyl]benzoate is sourced from PubChem (CID 2839771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).