4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate

C15H15Cl3O5 — CID 163274266

IUPAC4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCc1ccc(OC)cc1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C15H15Cl3O5/c1-10(14(20)23-9-15(16,17)18)7-13(19)22-8-11-3-5-12(21-2)6-4-11/h3-6H,1,7-9H2,2H3
InChIKeyMRXHQMAUHJLLRD-UHFFFAOYSA-N
MW381.64 g/mol
LogP3.60
Rot. Bonds7

About 4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate

4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate (PubChem CID 163274266) has the molecular formula C15H15Cl3O5 and a molecular weight of 381.64 g/mol. Its IUPAC name is 4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate
PubChem CID163274266
Molecular FormulaC15H15Cl3O5
Molecular Weight381.64 g/mol
Exact Mass380.00
IUPAC Name4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCc1ccc(OC)cc1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C15H15Cl3O5/c1-10(14(20)23-9-15(16,17)18)7-13(19)22-8-11-3-5-12(21-2)6-4-11/h3-6H,1,7-9H2,2H3
InChIKeyMRXHQMAUHJLLRD-UHFFFAOYSA-N
XLogP3.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.64
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-[(4-ethylphenyl)methyl] 1-O-[3-oxo-3-(2,2,2-trichloroethoxy)propyl] 2-methylidenebutanedioate
CID 167047215
tert-butyl 2-[(4-methoxyphenyl)methoxy]prop-2-enoate
CID 11380047
(4-methoxyphenyl)methyl 2-bromoacetate
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1-methoxy-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene
CID 135080500
ethyl 5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3-oxopentanoate
CID 11034192
(4-methoxyphenyl)methyl 2-(4-tert-butylphenyl)acetate
CID 20537091
bis[(4-methoxyphenyl)methyl] 2,2-dihydroxypropanedioate
CID 19075817
(4-methoxyphenyl)methyl silylformate
CID 123289214
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane
CID 155716464
(4-methoxyphenyl)methyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172841

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate?
The IUPAC name of 4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate (CID 163274266) is 4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate?
The canonical SMILES for 4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate is C=C(CC(=O)OCc1ccc(OC)cc1)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate?
The InChIKey is MRXHQMAUHJLLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3O5/c1-10(14(20)23-9-15(16,17)18)7-13(19)22-8-11-3-5-12(21-2)6-4-11/h3-6H,1,7-9H2,2H3.
What are the key properties of 4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate?
4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate has a molecular weight of 381.64 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate is sourced from PubChem (CID 163274266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).