3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid

C11H13ClO5 — CID 65369806

IUPAC3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid
SMILESCCOCOc1c(Cl)cc(C(=O)O)cc1OC
InChIInChI=1S/C11H13ClO5/c1-3-16-6-17-10-8(12)4-7(11(13)14)5-9(10)15-2/h4-5H,3,6H2,1-2H3,(H,13,14)
InChIKeyOKVPKFGGKVBEBY-UHFFFAOYSA-N
MW260.67 g/mol
LogP2.42
Rot. Bonds6

About 3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid

3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid (PubChem CID 65369806) has the molecular formula C11H13ClO5 and a molecular weight of 260.67 g/mol. Its IUPAC name is 3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid
PubChem CID65369806
Molecular FormulaC11H13ClO5
Molecular Weight260.67 g/mol
Exact Mass260.05
IUPAC Name3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid
SMILESCCOCOc1c(Cl)cc(C(=O)O)cc1OC
InChIInChI=1S/C11H13ClO5/c1-3-16-6-17-10-8(12)4-7(11(13)14)5-9(10)15-2/h4-5H,3,6H2,1-2H3,(H,13,14)
InChIKeyOKVPKFGGKVBEBY-UHFFFAOYSA-N
XLogP2.42
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.67
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
3,5-dibromo-4-(ethoxymethoxy)benzoic acid
CID 107738656
3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid
CID 43646189
3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid
CID 117053258
4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid
CID 117053248
3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 8706920
4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898119
4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 43114925
4-[2-(carbamoylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898007
N-tert-butyl-3-chloro-4-ethoxy-5-methoxybenzamide
CID 51149799
3-chloro-4-ethoxy-N-ethyl-5-methoxybenzamide
CID 4019804
3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]-5-methoxybenzoic acid
CID 62737339

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid?
The IUPAC name of 3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid (CID 65369806) is 3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid.
What is the SMILES notation for 3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid?
The canonical SMILES for 3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid is CCOCOc1c(Cl)cc(C(=O)O)cc1OC.
What is the InChIKey of 3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid?
The InChIKey is OKVPKFGGKVBEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5/c1-3-16-6-17-10-8(12)4-7(11(13)14)5-9(10)15-2/h4-5H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid?
3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid has a molecular weight of 260.67 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid is sourced from PubChem (CID 65369806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).