2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate

C19H20ClNO3 — CID 3055230

IUPAC2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)CCC2)c1ccc(OCCCCCl)cn1
InChIInChI=1S/C19H20ClNO3/c20-10-1-2-11-23-17-8-9-18(21-13-17)19(22)24-16-7-6-14-4-3-5-15(14)12-16/h6-9,12-13H,1-5,10-11H2
InChIKeySOHXCFMYNTWRCV-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.19
Rot. Bonds7

About 2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate

2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate (PubChem CID 3055230) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate
PubChem CID3055230
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)CCC2)c1ccc(OCCCCCl)cn1
InChIInChI=1S/C19H20ClNO3/c20-10-1-2-11-23-17-8-9-18(21-13-17)19(22)24-16-7-6-14-4-3-5-15(14)12-16/h6-9,12-13H,1-5,10-11H2
InChIKeySOHXCFMYNTWRCV-UHFFFAOYSA-N
XLogP4.19
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate (CID 3055230) is 2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate is O=C(Oc1ccc2c(c1)CCC2)c1ccc(OCCCCCl)cn1.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate?
The InChIKey is SOHXCFMYNTWRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c20-10-1-2-11-23-17-8-9-18(21-13-17)19(22)24-16-7-6-14-4-3-5-15(14)12-16/h6-9,12-13H,1-5,10-11H2.
What are the key properties of 2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate?
2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate has a molecular weight of 345.83 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate is sourced from PubChem (CID 3055230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).