4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid

C13H14Cl2O4 — CID 11522358

IUPAC4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid
SMILESCC(Cc1ccc(Cl)c(Cl)c1)OC(=O)CCC(=O)O
InChIInChI=1S/C13H14Cl2O4/c1-8(19-13(18)5-4-12(16)17)6-9-2-3-10(14)11(15)7-9/h2-3,7-8H,4-6H2,1H3,(H,16,17)
InChIKeyTWYFGCDIAHQWCC-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.33
Rot. Bonds6

About 4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid

4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid (PubChem CID 11522358) has the molecular formula C13H14Cl2O4 and a molecular weight of 305.16 g/mol. Its IUPAC name is 4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid
PubChem CID11522358
Molecular FormulaC13H14Cl2O4
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Name4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid
SMILESCC(Cc1ccc(Cl)c(Cl)c1)OC(=O)CCC(=O)O
InChIInChI=1S/C13H14Cl2O4/c1-8(19-13(18)5-4-12(16)17)6-9-2-3-10(14)11(15)7-9/h2-3,7-8H,4-6H2,1H3,(H,16,17)
InChIKeyTWYFGCDIAHQWCC-UHFFFAOYSA-N
XLogP3.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dichlorophenyl)methyl]propanedioic acid
CID 69044923
methyl 4-amino-5-(3,4-dichlorophenyl)pentanoate
CID 55152924
2-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)ethanol
CID 63410604
methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate
CID 68773139
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
2-bromo-1-(3,4-dichlorophenyl)hexan-3-one
CID 62394460
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666109
4-(1-chloroethoxy)-4-oxobutanoic acid
CID 89397010
2-(3,4-dichlorophenyl)-1-[4-(2-methylpropyl)phenyl]ethanol
CID 63428543
2,3-bis(3,4-dichlorophenyl)propanoic acid
CID 131874584

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid?
The IUPAC name of 4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid (CID 11522358) is 4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid is CC(Cc1ccc(Cl)c(Cl)c1)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid?
The InChIKey is TWYFGCDIAHQWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O4/c1-8(19-13(18)5-4-12(16)17)6-9-2-3-10(14)11(15)7-9/h2-3,7-8H,4-6H2,1H3,(H,16,17).
What are the key properties of 4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid?
4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid has a molecular weight of 305.16 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid is sourced from PubChem (CID 11522358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).