2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid

C15H14Cl2O6 — CID 175196935

IUPAC2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid
SMILESC=C(CC(=O)OCCc1cc(Cl)cc(Cl)c1)C(=O)OCC(=O)O
InChIInChI=1S/C15H14Cl2O6/c1-9(15(21)23-8-13(18)19)4-14(20)22-3-2-10-5-11(16)7-12(17)6-10/h5-7H,1-4,8H2,(H,18,19)
InChIKeyCUWMFSPLZCGOLR-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.65
Rot. Bonds8

About 2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid

2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid (PubChem CID 175196935) has the molecular formula C15H14Cl2O6 and a molecular weight of 361.18 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid
PubChem CID175196935
Molecular FormulaC15H14Cl2O6
Molecular Weight361.18 g/mol
Exact Mass360.02
IUPAC Name2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid
SMILESC=C(CC(=O)OCCc1cc(Cl)cc(Cl)c1)C(=O)OCC(=O)O
InChIInChI=1S/C15H14Cl2O6/c1-9(15(21)23-8-13(18)19)4-14(20)22-3-2-10-5-11(16)7-12(17)6-10/h5-7H,1-4,8H2,(H,18,19)
InChIKeyCUWMFSPLZCGOLR-UHFFFAOYSA-N
XLogP2.65
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid
CID 163274278
2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid
CID 155256003
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate
CID 141044767
bis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate
CID 139902509
bis(2-sulfanylethyl) 2-methylidenebutanedioate
CID 54397703
bis(2-prop-1-enoxyethyl) 2-methylidenebutanedioate
CID 87920917
prop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate
CID 70506126
3-(3-phenylpropoxycarbonyl)but-3-enoic acid
CID 156869818
4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate
CID 163274373
3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid
CID 155716463
(3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid
CID 144557150

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid?
The IUPAC name of 2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid (CID 175196935) is 2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid.
What is the SMILES notation for 2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid?
The canonical SMILES for 2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid is C=C(CC(=O)OCCc1cc(Cl)cc(Cl)c1)C(=O)OCC(=O)O.
What is the InChIKey of 2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid?
The InChIKey is CUWMFSPLZCGOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O6/c1-9(15(21)23-8-13(18)19)4-14(20)22-3-2-10-5-11(16)7-12(17)6-10/h5-7H,1-4,8H2,(H,18,19).
What are the key properties of 2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid?
2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid has a molecular weight of 361.18 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid is sourced from PubChem (CID 175196935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).