4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate

C19H21Cl3O6 — CID 167047215

IUPAC4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCc1ccc(CC)cc1)C(=O)OCCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C19H21Cl3O6/c1-3-14-4-6-15(7-5-14)11-27-17(24)10-13(2)18(25)26-9-8-16(23)28-12-19(20,21)22/h4-7H,2-3,8-12H2,1H3
InChIKeyCIGQVQLNPBZMFX-UHFFFAOYSA-N
MW451.73 g/mol
LogP4.09
Rot. Bonds10

About 4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate

4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate (PubChem CID 167047215) has the molecular formula C19H21Cl3O6 and a molecular weight of 451.73 g/mol. Its IUPAC name is 4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate
PubChem CID167047215
Molecular FormulaC19H21Cl3O6
Molecular Weight451.73 g/mol
Exact Mass450.04
IUPAC Name4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCc1ccc(CC)cc1)C(=O)OCCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C19H21Cl3O6/c1-3-14-4-6-15(7-5-14)11-27-17(24)10-13(2)18(25)26-9-8-16(23)28-12-19(20,21)22/h4-7H,2-3,8-12H2,1H3
InChIKeyCIGQVQLNPBZMFX-UHFFFAOYSA-N
XLogP4.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.73
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate
CID 163274266
(4-ethylphenyl)methyl 2-aminoacetate
CID 94253757
4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate
CID 167462530
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate
CID 100913900
5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate
CID 162413768
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
dipentyl 2-methylidenebutanedioate
CID 18618577
bis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate
CID 139902509
ethyl 2-[[(4-ethylphenyl)methylamino]methyl]prop-2-enoate
CID 106900203
ethane;(4-ethylphenyl)methyl carbonofluoridate
CID 178047310
dioctacosyl 2-methylidenebutanedioate
CID 175314352

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate (CID 167047215) is 4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate is C=C(CC(=O)OCc1ccc(CC)cc1)C(=O)OCCC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate?
The InChIKey is CIGQVQLNPBZMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl3O6/c1-3-14-4-6-15(7-5-14)11-27-17(24)10-13(2)18(25)26-9-8-16(23)28-12-19(20,21)22/h4-7H,2-3,8-12H2,1H3.
What are the key properties of 4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate?
4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate has a molecular weight of 451.73 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate is sourced from PubChem (CID 167047215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).