2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine

C18H18ClNO — CID 115982308

IUPAC2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
SMILESCc1cc(C#CCCCl)ccc1OCc1ncccc1C
InChIInChI=1S/C18H18ClNO/c1-14-6-5-11-20-17(14)13-21-18-9-8-16(12-15(18)2)7-3-4-10-19/h5-6,8-9,11-12H,4,10,13H2,1-2H3
InChIKeyCHVYATOGLGPNEE-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.26
Rot. Bonds4

About 2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine

2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine (PubChem CID 115982308) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine.

Molecular Properties

Compound Name2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
PubChem CID115982308
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
SMILESCc1cc(C#CCCCl)ccc1OCc1ncccc1C
InChIInChI=1S/C18H18ClNO/c1-14-6-5-11-20-17(14)13-21-18-9-8-16(12-15(18)2)7-3-4-10-19/h5-6,8-9,11-12H,4,10,13H2,1-2H3
InChIKeyCHVYATOGLGPNEE-UHFFFAOYSA-N
XLogP4.26
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine?
The IUPAC name of 2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine (CID 115982308) is 2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine.
What is the SMILES notation for 2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine?
The canonical SMILES for 2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine is Cc1cc(C#CCCCl)ccc1OCc1ncccc1C.
What is the InChIKey of 2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine?
The InChIKey is CHVYATOGLGPNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-14-6-5-11-20-17(14)13-21-18-9-8-16(12-15(18)2)7-3-4-10-19/h5-6,8-9,11-12H,4,10,13H2,1-2H3.
What are the key properties of 2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine?
2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine has a molecular weight of 299.80 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine is sourced from PubChem (CID 115982308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).