2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid

C13H14Cl2O5 — CID 154490646

IUPAC2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid
SMILESCCOC(=O)c1c(Cl)c(C(=O)O)c(OC)c(Cl)c1CC
InChIInChI=1S/C13H14Cl2O5/c1-4-6-7(13(18)20-5-2)10(15)8(12(16)17)11(19-3)9(6)14/h4-5H2,1-3H3,(H,16,17)
InChIKeyBBVYYLGXBDNJEZ-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.44
Rot. Bonds5

About 2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid

2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid (PubChem CID 154490646) has the molecular formula C13H14Cl2O5 and a molecular weight of 321.16 g/mol. Its IUPAC name is 2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid
PubChem CID154490646
Molecular FormulaC13H14Cl2O5
Molecular Weight321.16 g/mol
Exact Mass320.02
IUPAC Name2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid
SMILESCCOC(=O)c1c(Cl)c(C(=O)O)c(OC)c(Cl)c1CC
InChIInChI=1S/C13H14Cl2O5/c1-4-6-7(13(18)20-5-2)10(15)8(12(16)17)11(19-3)9(6)14/h4-5H2,1-3H3,(H,16,17)
InChIKeyBBVYYLGXBDNJEZ-UHFFFAOYSA-N
XLogP3.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid?
The IUPAC name of 2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid (CID 154490646) is 2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid.
What is the SMILES notation for 2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid?
The canonical SMILES for 2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid is CCOC(=O)c1c(Cl)c(C(=O)O)c(OC)c(Cl)c1CC.
What is the InChIKey of 2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid?
The InChIKey is BBVYYLGXBDNJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O5/c1-4-6-7(13(18)20-5-2)10(15)8(12(16)17)11(19-3)9(6)14/h4-5H2,1-3H3,(H,16,17).
What are the key properties of 2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid?
2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid has a molecular weight of 321.16 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid is sourced from PubChem (CID 154490646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).