3,5-dichloro-4-ethoxycarbonylbenzoic acid

C10H8Cl2O4 — CID 71062898

IUPAC3,5-dichloro-4-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C10H8Cl2O4/c1-2-16-10(15)8-6(11)3-5(9(13)14)4-7(8)12/h3-4H,2H2,1H3,(H,13,14)
InChIKeyMGAIROQIFIKRLR-UHFFFAOYSA-N
MW263.08 g/mol
LogP2.87
Rot. Bonds3

About 3,5-dichloro-4-ethoxycarbonylbenzoic acid

3,5-dichloro-4-ethoxycarbonylbenzoic acid (PubChem CID 71062898) has the molecular formula C10H8Cl2O4 and a molecular weight of 263.08 g/mol. Its IUPAC name is 3,5-dichloro-4-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-ethoxycarbonylbenzoic acid
PubChem CID71062898
Molecular FormulaC10H8Cl2O4
Molecular Weight263.08 g/mol
Exact Mass261.98
IUPAC Name3,5-dichloro-4-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C10H8Cl2O4/c1-2-16-10(15)8-6(11)3-5(9(13)14)4-7(8)12/h3-4H,2H2,1H3,(H,13,14)
InChIKeyMGAIROQIFIKRLR-UHFFFAOYSA-N
XLogP2.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 2,6-dichloro-4-iodobenzoate
CID 51341876
ethyl 3,4,5-trichlorobenzoate
CID 14692896
2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139767095
ethyl 2-bromo-4,6-dichlorobenzoate
CID 165358373
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
ethyl 2-(bromomethyl)-4,6-dichlorobenzoate
CID 171013140
3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
CID 87513619

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-ethoxycarbonylbenzoic acid?
The IUPAC name of 3,5-dichloro-4-ethoxycarbonylbenzoic acid (CID 71062898) is 3,5-dichloro-4-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 3,5-dichloro-4-ethoxycarbonylbenzoic acid?
The canonical SMILES for 3,5-dichloro-4-ethoxycarbonylbenzoic acid is CCOC(=O)c1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-ethoxycarbonylbenzoic acid?
The InChIKey is MGAIROQIFIKRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O4/c1-2-16-10(15)8-6(11)3-5(9(13)14)4-7(8)12/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of 3,5-dichloro-4-ethoxycarbonylbenzoic acid?
3,5-dichloro-4-ethoxycarbonylbenzoic acid has a molecular weight of 263.08 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 71062898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).