(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate

C15H20ClNO4 — CID 78996981

IUPAC(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate
SMILESCCOC(=O)CCCCCOC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C15H20ClNO4/c1-2-20-14(18)6-4-3-5-9-21-15(19)11-7-8-13(17)12(16)10-11/h7-8,10H,2-6,9,17H2,1H3
InChIKeyWCDJCHMUZKPXLY-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.20
Rot. Bonds8

About (6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate

(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate (PubChem CID 78996981) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is (6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate
PubChem CID78996981
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate
SMILESCCOC(=O)CCCCCOC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C15H20ClNO4/c1-2-20-14(18)6-4-3-5-9-21-15(19)11-7-8-13(17)12(16)10-11/h7-8,10H,2-6,9,17H2,1H3
InChIKeyWCDJCHMUZKPXLY-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) 4-amino-3-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

6-hydroxyhexyl 4-amino-3-chlorobenzoate
CID 103925165
4-methoxybutyl 4-amino-3-chlorobenzoate
CID 104648957
(3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate
CID 22908181
[4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate
CID 82786860
(6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate
CID 115936135
ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate
CID 107498507
heptyl 3,4-dichlorobenzoate
CID 122397829
4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate
CID 82787066
3-cyanopropyl 4-amino-3-chlorobenzoate
CID 78998261
[3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate
CID 82786855
nonyl 4-amino-3-methylbenzoate
CID 63450150
2-(3-methoxypropoxy)ethyl 4-amino-3-chlorobenzoate
CID 103178284

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate?
The IUPAC name of (6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate (CID 78996981) is (6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate.
What is the SMILES notation for (6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate?
The canonical SMILES for (6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate is CCOC(=O)CCCCCOC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of (6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate?
The InChIKey is WCDJCHMUZKPXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-2-20-14(18)6-4-3-5-9-21-15(19)11-7-8-13(17)12(16)10-11/h7-8,10H,2-6,9,17H2,1H3.
What are the key properties of (6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate?
(6-ethoxy-6-oxohexyl) 4-amino-3-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) 4-amino-3-chlorobenzoate is sourced from PubChem (CID 78996981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).