[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate

C36H44O8 — CID 101388005

IUPAC[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(=O)OCCOC)cc3)cc2)cc1
InChIInChI=1S/C36H44O8/c1-4-5-6-7-8-9-10-11-24-41-32-20-16-29(17-21-32)28-12-14-30(15-13-28)36(39)44-33-22-18-31(19-23-33)35(38)43-27(2)34(37)42-26-25-40-3/h12-23,27H,4-11,24-26H2,1-3H3
InChIKeyJLKFFVZYHKFJCC-UHFFFAOYSA-N
MW604.74 g/mol
LogP7.83
Rot. Bonds19

About [4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate

[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate (PubChem CID 101388005) has the molecular formula C36H44O8 and a molecular weight of 604.74 g/mol. Its IUPAC name is [4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
PubChem CID101388005
Molecular FormulaC36H44O8
Molecular Weight604.74 g/mol
Exact Mass604.30
IUPAC Name[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(=O)OCCOC)cc3)cc2)cc1
InChIInChI=1S/C36H44O8/c1-4-5-6-7-8-9-10-11-24-41-32-20-16-29(17-21-32)28-12-14-30(15-13-28)36(39)44-33-22-18-31(19-23-33)35(38)43-27(2)34(37)42-26-25-40-3/h12-23,27H,4-11,24-26H2,1-3H3
InChIKeyJLKFFVZYHKFJCC-UHFFFAOYSA-N
XLogP7.83
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
[4-[1-(2-butoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388009
[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071878
[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143009
[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate
CID 101460929
[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101460928
(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
CID 14419460
[4-[1-[1-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071880
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate?
The IUPAC name of [4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate (CID 101388005) is [4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate.
What is the SMILES notation for [4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate?
The canonical SMILES for [4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(=O)OCCOC)cc3)cc2)cc1.
What is the InChIKey of [4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate?
The InChIKey is JLKFFVZYHKFJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O8/c1-4-5-6-7-8-9-10-11-24-41-32-20-16-29(17-21-32)28-12-14-30(15-13-28)36(39)44-33-22-18-31(19-23-33)35(38)43-27(2)34(37)42-26-25-40-3/h12-23,27H,4-11,24-26H2,1-3H3.
What are the key properties of [4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate?
[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate has a molecular weight of 604.74 g/mol, XLogP of 7.83, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate is sourced from PubChem (CID 101388005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).