4,5-dichloro-2-(4-ethoxycarbonylpiperazine-1-carbonyl)benzoic acid

C15H16Cl2N2O5 — CID 1080500

IUPAC4,5-dichloro-2-(4-ethoxycarbonylpiperazine-1-carbonyl)benzoic acid
SMILESCCOC(=O)N1CCN(C(=O)c2cc(Cl)c(Cl)cc2C(=O)O)CC1
InChIInChI=1S/C15H16Cl2N2O5/c1-2-24-15(23)19-5-3-18(4-6-19)13(20)9-7-11(16)12(17)8-10(9)14(21)22/h7-8H,2-6H2,1H3,(H,21,22)
InChIKeyJLUJNHWCJSMAHY-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.61
Rot. Bonds3

About 4,5-dichloro-2-(4-ethoxycarbonylpiperazine-1-carbonyl)benzoic acid

4,5-dichloro-2-(4-ethoxycarbonylpiperazine-1-carbonyl)benzoic acid (PubChem CID 1080500) has the molecular formula C15H16Cl2N2O5 and a molecular weight of 375.21 g/mol. Its IUPAC name is 4,5-dichloro-2-(4-ethoxycarbonylpiperazine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-(4-ethoxycarbonylpiperazine-1-carbonyl)benzoic acid
PubChem CID1080500
Molecular FormulaC15H16Cl2N2O5
Molecular Weight375.21 g/mol
Exact Mass374.04
IUPAC Name4,5-dichloro-2-(4-ethoxycarbonylpiperazine-1-carbonyl)benzoic acid
SMILESCCOC(=O)N1CCN(C(=O)c2cc(Cl)c(Cl)cc2C(=O)O)CC1
InChIInChI=1S/C15H16Cl2N2O5/c1-2-24-15(23)19-5-3-18(4-6-19)13(20)9-7-11(16)12(17)8-10(9)14(21)22/h7-8H,2-6H2,1H3,(H,21,22)
InChIKeyJLUJNHWCJSMAHY-UHFFFAOYSA-N
XLogP2.61
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(4-ethoxycarbonylpiperazine-1-carbonyl)benzoic acid?
The IUPAC name of 4,5-dichloro-2-(4-ethoxycarbonylpiperazine-1-carbonyl)benzoic acid (CID 1080500) is 4,5-dichloro-2-(4-ethoxycarbonylpiperazine-1-carbonyl)benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-(4-ethoxycarbonylpiperazine-1-carbonyl)benzoic acid?
The canonical SMILES for 4,5-dichloro-2-(4-ethoxycarbonylpiperazine-1-carbonyl)benzoic acid is CCOC(=O)N1CCN(C(=O)c2cc(Cl)c(Cl)cc2C(=O)O)CC1.
What is the InChIKey of 4,5-dichloro-2-(4-ethoxycarbonylpiperazine-1-carbonyl)benzoic acid?
The InChIKey is JLUJNHWCJSMAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O5/c1-2-24-15(23)19-5-3-18(4-6-19)13(20)9-7-11(16)12(17)8-10(9)14(21)22/h7-8H,2-6H2,1H3,(H,21,22).
What are the key properties of 4,5-dichloro-2-(4-ethoxycarbonylpiperazine-1-carbonyl)benzoic acid?
4,5-dichloro-2-(4-ethoxycarbonylpiperazine-1-carbonyl)benzoic acid has a molecular weight of 375.21 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(4-ethoxycarbonylpiperazine-1-carbonyl)benzoic acid is sourced from PubChem (CID 1080500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).