[5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate

C24H23Cl3O8 — CID 155005576

IUPAC[5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate
SMILESCCC(=O)c1cccc(OC(=O)OCCCCC(=O)c2cccc(OC(=O)OCC(Cl)(Cl)Cl)c2)c1
InChIInChI=1S/C24H23Cl3O8/c1-2-20(28)16-7-5-9-18(13-16)34-22(30)32-12-4-3-11-21(29)17-8-6-10-19(14-17)35-23(31)33-15-24(25,26)27/h5-10,13-14H,2-4,11-12,15H2,1H3
InChIKeyURLJNKQSVWVAPW-UHFFFAOYSA-N
MW545.80 g/mol
LogP6.73
Rot. Bonds11

About [5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate

[5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate (PubChem CID 155005576) has the molecular formula C24H23Cl3O8 and a molecular weight of 545.80 g/mol. Its IUPAC name is [5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate.

Molecular Properties

Compound Name[5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate
PubChem CID155005576
Molecular FormulaC24H23Cl3O8
Molecular Weight545.80 g/mol
Exact Mass544.05
IUPAC Name[5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate
SMILESCCC(=O)c1cccc(OC(=O)OCCCCC(=O)c2cccc(OC(=O)OCC(Cl)(Cl)Cl)c2)c1
InChIInChI=1S/C24H23Cl3O8/c1-2-20(28)16-7-5-9-18(13-16)34-22(30)32-12-4-3-11-21(29)17-8-6-10-19(14-17)35-23(31)33-15-24(25,26)27/h5-10,13-14H,2-4,11-12,15H2,1H3
InChIKeyURLJNKQSVWVAPW-UHFFFAOYSA-N
XLogP6.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.80
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) 2,2,2-trichloroethyl carbonate
CID 91713201
(4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate
CID 154648218
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
4-bromo-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 146007117
[3-(4-bromobutanoyl)phenyl] acetate
CID 146010601
(3-chlorophenyl) propyl carbonate
CID 91713194
4-methoxy-1-(3-methoxyphenyl)butan-1-one
CID 62620743
4-ethoxy-1-(3-ethoxyphenyl)butan-1-one
CID 105122439
butyl 2,2,2-trichloroethyl carbonate
CID 6420663
3-pentanoyloxybenzoic acid
CID 54854776
(3-butanoylphenyl) benzoate
CID 141249962

Frequently Asked Questions

What is the IUPAC name of [5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate?
The IUPAC name of [5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate (CID 155005576) is [5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate.
What is the SMILES notation for [5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate?
The canonical SMILES for [5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate is CCC(=O)c1cccc(OC(=O)OCCCCC(=O)c2cccc(OC(=O)OCC(Cl)(Cl)Cl)c2)c1.
What is the InChIKey of [5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate?
The InChIKey is URLJNKQSVWVAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl3O8/c1-2-20(28)16-7-5-9-18(13-16)34-22(30)32-12-4-3-11-21(29)17-8-6-10-19(14-17)35-23(31)33-15-24(25,26)27/h5-10,13-14H,2-4,11-12,15H2,1H3.
What are the key properties of [5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate?
[5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate has a molecular weight of 545.80 g/mol, XLogP of 6.73, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate is sourced from PubChem (CID 155005576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).