2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate

C19H21NO3 — CID 3055236

IUPAC2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate
SMILESCCCCOc1ccc(C(=O)Oc2ccc3c(c2)CCC3)nc1
InChIInChI=1S/C19H21NO3/c1-2-3-11-22-17-9-10-18(20-13-17)19(21)23-16-8-7-14-5-4-6-15(14)12-16/h7-10,12-13H,2-6,11H2,1H3
InChIKeyLIFCWPVHMDYZHU-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.97
Rot. Bonds6

About 2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate

2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate (PubChem CID 3055236) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate
PubChem CID3055236
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate
SMILESCCCCOc1ccc(C(=O)Oc2ccc3c(c2)CCC3)nc1
InChIInChI=1S/C19H21NO3/c1-2-3-11-22-17-9-10-18(20-13-17)19(21)23-16-8-7-14-5-4-6-15(14)12-16/h7-10,12-13H,2-6,11H2,1H3
InChIKeyLIFCWPVHMDYZHU-UHFFFAOYSA-N
XLogP3.97
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate (CID 3055236) is 2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate is CCCCOc1ccc(C(=O)Oc2ccc3c(c2)CCC3)nc1.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate?
The InChIKey is LIFCWPVHMDYZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-2-3-11-22-17-9-10-18(20-13-17)19(21)23-16-8-7-14-5-4-6-15(14)12-16/h7-10,12-13H,2-6,11H2,1H3.
What are the key properties of 2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate?
2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 3.97, 6 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-butoxypyridine-2-carboxylate is sourced from PubChem (CID 3055236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).