[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate

C16H12ClNO5 — CID 2435626

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H12ClNO5/c17-15-4-2-11(8-18-15)16(20)23-9-12(19)10-1-3-13-14(7-10)22-6-5-21-13/h1-4,7-8H,5-6,9H2
InChIKeyRUPHVWDWYDRLIA-UHFFFAOYSA-N
MW333.73 g/mol
LogP2.55
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2435626) has the molecular formula C16H12ClNO5 and a molecular weight of 333.73 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2435626
Molecular FormulaC16H12ClNO5
Molecular Weight333.73 g/mol
Exact Mass333.04
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H12ClNO5/c17-15-4-2-11(8-18-15)16(20)23-9-12(19)10-1-3-13-14(7-10)22-6-5-21-13/h1-4,7-8H,5-6,9H2
InChIKeyRUPHVWDWYDRLIA-UHFFFAOYSA-N
XLogP2.55
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Etofibrate
CID 65777
4-Formyl-2-methoxyphenyl pyridine-3-carboxylate
CID 889780
4-(4'-Chlorobenzyloxy)benzyl nicotinate
CID 124998
[2-(3,5-Dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoate
CID 162675489
[2-(3,4-Dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2106027
2-(2,5-Dimethoxyphenyl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2411025
ST51003480
CID 5336233
[2-(2-Methoxyphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017419
3-[5-(3-Cyclopentyloxy-4-methoxy-phenyl)-furan-2-yl]-pyridine
CID 44339585
Nicotinic acid 3-chloro-4-oxo-4H-chromen-7-yl ester
CID 734291
2-(2,4-Dimethoxyphenyl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2456432
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 5185679

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2435626) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is RUPHVWDWYDRLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO5/c17-15-4-2-11(8-18-15)16(20)23-9-12(19)10-1-3-13-14(7-10)22-6-5-21-13/h1-4,7-8H,5-6,9H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 333.73 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2435626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).