6-chloro-3,4-diethoxy-2-methylbenzoic acid

C12H15ClO4 — CID 140590154

IUPAC6-chloro-3,4-diethoxy-2-methylbenzoic acid
SMILESCCOc1cc(Cl)c(C(=O)O)c(C)c1OCC
InChIInChI=1S/C12H15ClO4/c1-4-16-9-6-8(13)10(12(14)15)7(3)11(9)17-5-2/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyKNLROYGLVPFAIT-UHFFFAOYSA-N
MW258.70 g/mol
LogP3.14
Rot. Bonds5

About 6-chloro-3,4-diethoxy-2-methylbenzoic acid

6-chloro-3,4-diethoxy-2-methylbenzoic acid (PubChem CID 140590154) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 6-chloro-3,4-diethoxy-2-methylbenzoic acid.

Molecular Properties

Compound Name6-chloro-3,4-diethoxy-2-methylbenzoic acid
PubChem CID140590154
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name6-chloro-3,4-diethoxy-2-methylbenzoic acid
SMILESCCOc1cc(Cl)c(C(=O)O)c(C)c1OCC
InChIInChI=1S/C12H15ClO4/c1-4-16-9-6-8(13)10(12(14)15)7(3)11(9)17-5-2/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyKNLROYGLVPFAIT-UHFFFAOYSA-N
XLogP3.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4,5-diethoxybenzoate
CID 7326781
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
4,5-diethoxy-3-methyl-2-nitrobenzoic acid
CID 71435861
2-ethoxy-4,6-dimethylbenzoic acid
CID 22956565
ethyl N-(3-chloro-4,5-diethoxyphenyl)carbamate
CID 13303966
1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one
CID 82266724
5-chloro-2-ethoxy-3,6-dimethylbenzamide
CID 82266739
3-chloro-2,5-dimethyl-6-propoxybenzoic acid
CID 82266755
3-chloro-5-ethoxy-4-fluorobenzoic acid
CID 164895505
N'-(2-chlorobenzoyl)-3,4,5-triethoxybenzohydrazide
CID 7964784
N-(3-chloro-4,5-diethoxyphenyl)propanamide
CID 13343225
3-chloro-4,5-diethoxyaniline
CID 13335752

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,4-diethoxy-2-methylbenzoic acid?
The IUPAC name of 6-chloro-3,4-diethoxy-2-methylbenzoic acid (CID 140590154) is 6-chloro-3,4-diethoxy-2-methylbenzoic acid.
What is the SMILES notation for 6-chloro-3,4-diethoxy-2-methylbenzoic acid?
The canonical SMILES for 6-chloro-3,4-diethoxy-2-methylbenzoic acid is CCOc1cc(Cl)c(C(=O)O)c(C)c1OCC.
What is the InChIKey of 6-chloro-3,4-diethoxy-2-methylbenzoic acid?
The InChIKey is KNLROYGLVPFAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-4-16-9-6-8(13)10(12(14)15)7(3)11(9)17-5-2/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 6-chloro-3,4-diethoxy-2-methylbenzoic acid?
6-chloro-3,4-diethoxy-2-methylbenzoic acid has a molecular weight of 258.70 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,4-diethoxy-2-methylbenzoic acid is sourced from PubChem (CID 140590154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).