4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid

C13H14Cl2O4 — CID 82550795

IUPAC4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid
SMILESCC(C)Oc1c(Cl)cc(C(=O)CCC(=O)O)cc1Cl
InChIInChI=1S/C13H14Cl2O4/c1-7(2)19-13-9(14)5-8(6-10(13)15)11(16)3-4-12(17)18/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyUHAAGWGTAABBLE-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.83
Rot. Bonds6

About 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid

4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid (PubChem CID 82550795) has the molecular formula C13H14Cl2O4 and a molecular weight of 305.16 g/mol. Its IUPAC name is 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid
PubChem CID82550795
Molecular FormulaC13H14Cl2O4
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Name4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid
SMILESCC(C)Oc1c(Cl)cc(C(=O)CCC(=O)O)cc1Cl
InChIInChI=1S/C13H14Cl2O4/c1-7(2)19-13-9(14)5-8(6-10(13)15)11(16)3-4-12(17)18/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyUHAAGWGTAABBLE-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid (CID 82550795) is 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid is CC(C)Oc1c(Cl)cc(C(=O)CCC(=O)O)cc1Cl.
What is the InChIKey of 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid?
The InChIKey is UHAAGWGTAABBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O4/c1-7(2)19-13-9(14)5-8(6-10(13)15)11(16)3-4-12(17)18/h5-7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid?
4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid has a molecular weight of 305.16 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82550795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).