2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid

C15H19ClO5 — CID 114320250

IUPAC2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid
SMILESCCOC(=O)CCCCCOc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C15H19ClO5/c1-2-20-13(17)9-4-3-5-10-21-12-8-6-7-11(16)14(12)15(18)19/h6-8H,2-5,9-10H2,1H3,(H,18,19)
InChIKeyRDKRCINZQPVOCY-UHFFFAOYSA-N
MW314.76 g/mol
LogP3.54
Rot. Bonds9

About 2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid

2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid (PubChem CID 114320250) has the molecular formula C15H19ClO5 and a molecular weight of 314.76 g/mol. Its IUPAC name is 2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid
PubChem CID114320250
Molecular FormulaC15H19ClO5
Molecular Weight314.76 g/mol
Exact Mass314.09
IUPAC Name2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid
SMILESCCOC(=O)CCCCCOc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C15H19ClO5/c1-2-20-13(17)9-4-3-5-10-21-12-8-6-7-11(16)14(12)15(18)19/h6-8H,2-5,9-10H2,1H3,(H,18,19)
InChIKeyRDKRCINZQPVOCY-UHFFFAOYSA-N
XLogP3.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.76
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid
CID 113276802
ethyl 9-(3-bromo-2-methylphenoxy)nonanoate
CID 170321461
(4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate
CID 12832602
ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate
CID 107498507
2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid
CID 113276812
2-chloro-6-(ethoxymethoxy)benzoic acid
CID 114320348
10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate
CID 91742695
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
2-chloro-6-(2-phenoxyethoxy)benzoic acid
CID 28604962
ethyl 19-anthracen-1-yloxynonadecanoate
CID 175607147
ethyl 15-anthracen-1-yloxypentadecanoate
CID 175607190
ethyl 6-(2-prop-1-enylphenoxy)hexanoate
CID 77024450

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid?
The IUPAC name of 2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid (CID 114320250) is 2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid.
What is the SMILES notation for 2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid?
The canonical SMILES for 2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid is CCOC(=O)CCCCCOc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid?
The InChIKey is RDKRCINZQPVOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO5/c1-2-20-13(17)9-4-3-5-10-21-12-8-6-7-11(16)14(12)15(18)19/h6-8H,2-5,9-10H2,1H3,(H,18,19).
What are the key properties of 2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid?
2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid has a molecular weight of 314.76 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid is sourced from PubChem (CID 114320250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).