2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid

C14H12Cl2O8 — CID 139767095

IUPAC2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid
SMILESCCOC(=O)c1c(Cl)c(C(=O)OCC)c(C(=O)O)c(Cl)c1C(=O)O
InChIInChI=1S/C14H12Cl2O8/c1-3-23-13(21)7-5(11(17)18)9(15)6(12(19)20)8(10(7)16)14(22)24-4-2/h3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRGZYOWAFYFLXQF-UHFFFAOYSA-N
MW379.15 g/mol
LogP2.74
Rot. Bonds6

About 2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid

2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid (PubChem CID 139767095) has the molecular formula C14H12Cl2O8 and a molecular weight of 379.15 g/mol. Its IUPAC name is 2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid
PubChem CID139767095
Molecular FormulaC14H12Cl2O8
Molecular Weight379.15 g/mol
Exact Mass377.99
IUPAC Name2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid
SMILESCCOC(=O)c1c(Cl)c(C(=O)OCC)c(C(=O)O)c(Cl)c1C(=O)O
InChIInChI=1S/C14H12Cl2O8/c1-3-23-13(21)7-5(11(17)18)9(15)6(12(19)20)8(10(7)16)14(22)24-4-2/h3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRGZYOWAFYFLXQF-UHFFFAOYSA-N
XLogP2.74
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.15
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid
CID 154490646
3,5-dichloro-4-ethoxycarbonylbenzoic acid
CID 71062898
diethyl 2,5-dichlorothiophene-3,4-dicarboxylate
CID 102280314
4,5-dichloro-2-ethoxycarbonylpyridine-3-carboxylic acid
CID 141464389
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
CID 174945648
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
ethyl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
CID 15720288
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 2,6-dichloro-3-methylbenzoate
CID 130783153
ethyl 2,4,6-trichlorobenzoate
CID 91733956
diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate
CID 10500140

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid (CID 139767095) is 2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid is CCOC(=O)c1c(Cl)c(C(=O)OCC)c(C(=O)O)c(Cl)c1C(=O)O.
What is the InChIKey of 2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid?
The InChIKey is RGZYOWAFYFLXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O8/c1-3-23-13(21)7-5(11(17)18)9(15)6(12(19)20)8(10(7)16)14(22)24-4-2/h3-4H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid?
2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid has a molecular weight of 379.15 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 139767095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).