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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Related Compounds

2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139767095
ethyl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
CID 15720288
3,5-dichloro-2,6-dimethoxy-4-methylbenzoic acid
CID 13202156
diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate
CID 176550892
1,3-dichloro-2-ethyl-4,5,6-trimethoxybenzene
CID 134197646
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
3-ethyl-2,4-dimethoxy-6-methylbenzoic acid
CID 86188717
ethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate
CID 87118244
3,5-dichloro-4-ethoxycarbonylbenzoic acid
CID 71062898
diethyl 2,5-dichlorothiophene-3,4-dicarboxylate
CID 102280314
ethyl 2,5-dichloro-3-hydroxy-4-methoxybenzoate
CID 170855720
ethyl 3-chloro-6-cyano-2-methoxybenzoate
CID 134650423

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).