(4aS)-7a-(4-butoxyphenyl)-4-chloro-2-oxo-1,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile

C18H19ClN2O3 — CID 160540203

IUPAC(4aS)-7a-(4-butoxyphenyl)-4-chloro-2-oxo-1,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
SMILESCCCCOc1ccc(C23COC[C@H]2C(Cl)=C(C#N)C(=O)N3)cc1
InChIInChI=1S/C18H19ClN2O3/c1-2-3-8-24-13-6-4-12(5-7-13)18-11-23-10-15(18)16(19)14(9-20)17(22)21-18/h4-7,15H,2-3,8,10-11H2,1H3,(H,21,22)/t15-,18?/m0/s1
InChIKeyARZGTSPUMAPUHU-BUSXIPJBSA-N
MW346.81 g/mol
LogP2.85
Rot. Bonds5

About (4aS)-7a-(4-butoxyphenyl)-4-chloro-2-oxo-1,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile

(4aS)-7a-(4-butoxyphenyl)-4-chloro-2-oxo-1,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile (PubChem CID 160540203) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is (4aS)-7a-(4-butoxyphenyl)-4-chloro-2-oxo-1,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4aS)-7a-(4-butoxyphenyl)-4-chloro-2-oxo-1,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
PubChem CID160540203
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name(4aS)-7a-(4-butoxyphenyl)-4-chloro-2-oxo-1,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
SMILESCCCCOc1ccc(C23COC[C@H]2C(Cl)=C(C#N)C(=O)N3)cc1
InChIInChI=1S/C18H19ClN2O3/c1-2-3-8-24-13-6-4-12(5-7-13)18-11-23-10-15(18)16(19)14(9-20)17(22)21-18/h4-7,15H,2-3,8,10-11H2,1H3,(H,21,22)/t15-,18?/m0/s1
InChIKeyARZGTSPUMAPUHU-BUSXIPJBSA-N
XLogP2.85
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 160540205
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4-decoxybenzonitrile
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CID 155310542
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[2-(4-pentoxyphenyl)-1,3-dioxolan-2-yl]methanamine
CID 58428365
(4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate
CID 18598205

Frequently Asked Questions

What is the IUPAC name of (4aS)-7a-(4-butoxyphenyl)-4-chloro-2-oxo-1,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile?
The IUPAC name of (4aS)-7a-(4-butoxyphenyl)-4-chloro-2-oxo-1,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile (CID 160540203) is (4aS)-7a-(4-butoxyphenyl)-4-chloro-2-oxo-1,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile.
What is the SMILES notation for (4aS)-7a-(4-butoxyphenyl)-4-chloro-2-oxo-1,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile?
The canonical SMILES for (4aS)-7a-(4-butoxyphenyl)-4-chloro-2-oxo-1,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile is CCCCOc1ccc(C23COC[C@H]2C(Cl)=C(C#N)C(=O)N3)cc1.
What is the InChIKey of (4aS)-7a-(4-butoxyphenyl)-4-chloro-2-oxo-1,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile?
The InChIKey is ARZGTSPUMAPUHU-BUSXIPJBSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-2-3-8-24-13-6-4-12(5-7-13)18-11-23-10-15(18)16(19)14(9-20)17(22)21-18/h4-7,15H,2-3,8,10-11H2,1H3,(H,21,22)/t15-,18?/m0/s1.
What are the key properties of (4aS)-7a-(4-butoxyphenyl)-4-chloro-2-oxo-1,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile?
(4aS)-7a-(4-butoxyphenyl)-4-chloro-2-oxo-1,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile has a molecular weight of 346.81 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-7a-(4-butoxyphenyl)-4-chloro-2-oxo-1,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile is sourced from PubChem (CID 160540203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).