3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid

C11H11ClO5 — CID 63947885

IUPAC3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
SMILESCOC(=O)CCOc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C11H11ClO5/c1-16-10(13)4-5-17-9-3-2-7(11(14)15)6-8(9)12/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyUWPDPAKDRWZJKF-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.98
Rot. Bonds5

About 3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid

3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid (PubChem CID 63947885) has the molecular formula C11H11ClO5 and a molecular weight of 258.66 g/mol. Its IUPAC name is 3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
PubChem CID63947885
Molecular FormulaC11H11ClO5
Molecular Weight258.66 g/mol
Exact Mass258.03
IUPAC Name3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
SMILESCOC(=O)CCOc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C11H11ClO5/c1-16-10(13)4-5-17-9-3-2-7(11(14)15)6-8(9)12/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyUWPDPAKDRWZJKF-UHFFFAOYSA-N
XLogP1.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate
CID 63949713
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-chloro-4-(2-methylsulfanylethoxy)benzoic acid
CID 115573666
3-chloro-4-[2-[ethenyl(methyl)amino]ethoxy]benzoic acid
CID 153123978
3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 60693388
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
3-chloro-4-[2-(methoxycarbonylamino)-2-oxoethoxy]benzoic acid
CID 60676405
3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106449425
methyl 4-(4-amino-2-chlorophenoxy)butanoate
CID 43377677
methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
CID 63949910

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid?
The IUPAC name of 3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid (CID 63947885) is 3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid.
What is the SMILES notation for 3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid?
The canonical SMILES for 3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid is COC(=O)CCOc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid?
The InChIKey is UWPDPAKDRWZJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5/c1-16-10(13)4-5-17-9-3-2-7(11(14)15)6-8(9)12/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of 3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid?
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid has a molecular weight of 258.66 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid is sourced from PubChem (CID 63947885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).