2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole

C18H23ClN2O2 — CID 59457498

IUPAC2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole
SMILESCC1CCCN1Cc1coc(-c2ccc(OCCCCl)cc2)n1
InChIInChI=1S/C18H23ClN2O2/c1-14-4-2-10-21(14)12-16-13-23-18(20-16)15-5-7-17(8-6-15)22-11-3-9-19/h5-8,13-14H,2-4,9-12H2,1H3
InChIKeyIPXVVGUEIRAQAW-UHFFFAOYSA-N
MW334.85 g/mol
LogP4.33
Rot. Bonds7

About 2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole

2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole (PubChem CID 59457498) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole
PubChem CID59457498
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole
SMILESCC1CCCN1Cc1coc(-c2ccc(OCCCCl)cc2)n1
InChIInChI=1S/C18H23ClN2O2/c1-14-4-2-10-21(14)12-16-13-23-18(20-16)15-5-7-17(8-6-15)22-11-3-9-19/h5-8,13-14H,2-4,9-12H2,1H3
InChIKeyIPXVVGUEIRAQAW-UHFFFAOYSA-N
XLogP4.33
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 54.33
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole?
The IUPAC name of 2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole (CID 59457498) is 2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole.
What is the SMILES notation for 2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole?
The canonical SMILES for 2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole is CC1CCCN1Cc1coc(-c2ccc(OCCCCl)cc2)n1.
What is the InChIKey of 2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole?
The InChIKey is IPXVVGUEIRAQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-14-4-2-10-21(14)12-16-13-23-18(20-16)15-5-7-17(8-6-15)22-11-3-9-19/h5-8,13-14H,2-4,9-12H2,1H3.
What are the key properties of 2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole?
2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole has a molecular weight of 334.85 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole is sourced from PubChem (CID 59457498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).