[2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate

C48H58O8 — CID 3104665

IUPAC[2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate
SMILESCCCCCCCCCOc1ccc(C(=O)COC(=O)c2ccccc2-c2ccccc2C(=O)OCC(=O)c2ccc(OCCCCCCCCC)cc2)cc1
InChIInChI=1S/C48H58O8/c1-3-5-7-9-11-13-19-33-53-39-29-25-37(26-30-39)45(49)35-55-47(51)43-23-17-15-21-41(43)42-22-16-18-24-44(42)48(52)56-36-46(50)38-27-31-40(32-28-38)54-34-20-14-12-10-8-6-4-2/h15-18,21-32H,3-14,19-20,33-36H2,1-2H3
InChIKeyVKPKEBODVSVLDO-UHFFFAOYSA-N
MW762.98 g/mol
LogP11.69
Rot. Bonds27

About [2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate

[2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate (PubChem CID 3104665) has the molecular formula C48H58O8 and a molecular weight of 762.98 g/mol. Its IUPAC name is [2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate.

Molecular Properties

Compound Name[2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate
PubChem CID3104665
Molecular FormulaC48H58O8
Molecular Weight762.98 g/mol
Exact Mass762.41
IUPAC Name[2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate
SMILESCCCCCCCCCOc1ccc(C(=O)COC(=O)c2ccccc2-c2ccccc2C(=O)OCC(=O)c2ccc(OCCCCCCCCC)cc2)cc1
InChIInChI=1S/C48H58O8/c1-3-5-7-9-11-13-19-33-53-39-29-25-37(26-30-39)45(49)35-55-47(51)43-23-17-15-21-41(43)42-22-16-18-24-44(42)48(52)56-36-46(50)38-27-31-40(32-28-38)54-34-20-14-12-10-8-6-4-2/h15-18,21-32H,3-14,19-20,33-36H2,1-2H3
InChIKeyVKPKEBODVSVLDO-UHFFFAOYSA-N
XLogP11.69
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.98
LogP ≤ 511.69
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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Related Compounds

[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571
[2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate
CID 3104651
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-phenoxybenzoate
CID 7760680
2-(4-decoxyphenyl)benzoic acid
CID 19898368
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
hexyl 2-butoxybenzoate
CID 70562326
ethyl 2-[(4-hexoxybenzoyl)amino]benzoate
CID 19170768
ethyl 4-octoxybenzoate
CID 18955745
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
ethyl 4-decoxybenzoate
CID 3706251

Frequently Asked Questions

What is the IUPAC name of [2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate?
The IUPAC name of [2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate (CID 3104665) is [2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate.
What is the SMILES notation for [2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate?
The canonical SMILES for [2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate is CCCCCCCCCOc1ccc(C(=O)COC(=O)c2ccccc2-c2ccccc2C(=O)OCC(=O)c2ccc(OCCCCCCCCC)cc2)cc1.
What is the InChIKey of [2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate?
The InChIKey is VKPKEBODVSVLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58O8/c1-3-5-7-9-11-13-19-33-53-39-29-25-37(26-30-39)45(49)35-55-47(51)43-23-17-15-21-41(43)42-22-16-18-24-44(42)48(52)56-36-46(50)38-27-31-40(32-28-38)54-34-20-14-12-10-8-6-4-2/h15-18,21-32H,3-14,19-20,33-36H2,1-2H3.
What are the key properties of [2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate?
[2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate has a molecular weight of 762.98 g/mol, XLogP of 11.69, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate is sourced from PubChem (CID 3104665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).