(6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate

C15H20ClNO4 — CID 115936135

IUPAC(6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate
SMILESCCOC(=O)CCCCCOC(=O)c1cccc(N)c1Cl
InChIInChI=1S/C15H20ClNO4/c1-2-20-13(18)9-4-3-5-10-21-15(19)11-7-6-8-12(17)14(11)16/h6-8H,2-5,9-10,17H2,1H3
InChIKeyYDVLMDWBUYNBKI-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.20
Rot. Bonds8

About (6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate

(6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate (PubChem CID 115936135) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is (6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate
PubChem CID115936135
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name(6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate
SMILESCCOC(=O)CCCCCOC(=O)c1cccc(N)c1Cl
InChIInChI=1S/C15H20ClNO4/c1-2-20-13(18)9-4-3-5-10-21-15(19)11-7-6-8-12(17)14(11)16/h6-8H,2-5,9-10,17H2,1H3
InChIKeyYDVLMDWBUYNBKI-UHFFFAOYSA-N
XLogP3.20
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate 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

3-hydroxypropyl 3-amino-2-chlorobenzoate
CID 112580309
3-fluoropropyl 3-amino-2-chlorobenzoate
CID 112580319
(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate
CID 78996981
ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate
CID 107498507
bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378
3-phenylpropyl 3-amino-2-chlorobenzoate
CID 115936018
(4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate
CID 12832602
2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate
CID 112580316
dodecyl 2-aminobenzoate
CID 5095316
3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate
CID 112580372
2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid
CID 114320250
nonyl 2-amino-3-chlorobenzoate
CID 115547766

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate?
The IUPAC name of (6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate (CID 115936135) is (6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate.
What is the SMILES notation for (6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate?
The canonical SMILES for (6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate is CCOC(=O)CCCCCOC(=O)c1cccc(N)c1Cl.
What is the InChIKey of (6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate?
The InChIKey is YDVLMDWBUYNBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-2-20-13(18)9-4-3-5-10-21-15(19)11-7-6-8-12(17)14(11)16/h6-8H,2-5,9-10,17H2,1H3.
What are the key properties of (6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate?
(6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate has a molecular weight of 313.78 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate is sourced from PubChem (CID 115936135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).