5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid

C12H13ClO6 — CID 113438814

IUPAC5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid
SMILESCCOC(=O)COc1c(OC)cc(Cl)cc1C(=O)O
InChIInChI=1S/C12H13ClO6/c1-3-18-10(14)6-19-11-8(12(15)16)4-7(13)5-9(11)17-2/h4-5H,3,6H2,1-2H3,(H,15,16)
InChIKeyUBBVLNOQQFVUBQ-UHFFFAOYSA-N
MW288.68 g/mol
LogP1.99
Rot. Bonds6

About 5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid

5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid (PubChem CID 113438814) has the molecular formula C12H13ClO6 and a molecular weight of 288.68 g/mol. Its IUPAC name is 5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid
PubChem CID113438814
Molecular FormulaC12H13ClO6
Molecular Weight288.68 g/mol
Exact Mass288.04
IUPAC Name5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid
SMILESCCOC(=O)COc1c(OC)cc(Cl)cc1C(=O)O
InChIInChI=1S/C12H13ClO6/c1-3-18-10(14)6-19-11-8(12(15)16)4-7(13)5-9(11)17-2/h4-5H,3,6H2,1-2H3,(H,15,16)
InChIKeyUBBVLNOQQFVUBQ-UHFFFAOYSA-N
XLogP1.99
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-3-methoxy-2-(methoxymethoxy)benzoic acid
CID 104665647
5-chloro-2-heptoxy-3-methoxybenzoic acid
CID 104665678
5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid
CID 113438799
5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
CID 19693334
5-chloro-3-methoxy-2-(3-methylbutoxy)benzoic acid
CID 113438800
ethyl 2-(4-iodo-2,6-dimethoxyphenoxy)acetate
CID 22485514
5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid
CID 104665804
5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid
CID 113438811
2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid
CID 18471117
5-chloro-2-(cyclohexylmethoxy)-3-methoxybenzoic acid
CID 104665725
ethyl 2-[2-chloro-4-(ethylaminomethyl)-6-methoxyphenoxy]acetate
CID 60879110
5-chloro-3-methoxy-2-(1,2-oxazol-5-ylmethoxy)benzoic acid
CID 104665658

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid?
The IUPAC name of 5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid (CID 113438814) is 5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid?
The canonical SMILES for 5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid is CCOC(=O)COc1c(OC)cc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid?
The InChIKey is UBBVLNOQQFVUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO6/c1-3-18-10(14)6-19-11-8(12(15)16)4-7(13)5-9(11)17-2/h4-5H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid?
5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid has a molecular weight of 288.68 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid is sourced from PubChem (CID 113438814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).