2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole

C17H14Cl2N2O — CID 168514462

IUPAC2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole
SMILESClc1ccc(-c2nc3cc(N4CCCC4)ccc3o2)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2O/c18-11-3-5-13(14(19)9-11)17-20-15-10-12(4-6-16(15)22-17)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8H2
InChIKeyULRNCKWXZDANSF-UHFFFAOYSA-N
MW333.22 g/mol
LogP5.40
Rot. Bonds2

About 2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole

2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole (PubChem CID 168514462) has the molecular formula C17H14Cl2N2O and a molecular weight of 333.22 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole
PubChem CID168514462
Molecular FormulaC17H14Cl2N2O
Molecular Weight333.22 g/mol
Exact Mass332.05
IUPAC Name2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole
SMILESClc1ccc(-c2nc3cc(N4CCCC4)ccc3o2)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2O/c18-11-3-5-13(14(19)9-11)17-20-15-10-12(4-6-16(15)22-17)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8H2
InChIKeyULRNCKWXZDANSF-UHFFFAOYSA-N
XLogP5.40
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.22
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenyl)-5-pyrrol-1-yl-1,3-benzoxazole
CID 91674929
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride
CID 91681335
5-chloro-2-(2,5-dichlorophenyl)-1,3-benzoxazole
CID 95911053
2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole
CID 168512605
2-(2,4-dichlorophenyl)-N-ethyl-1,3-benzoxazol-5-amine
CID 91677608
N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 880527
2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine
CID 25188057
1-(3,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3978136
3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
CID 81434311
2-butyl-5-pyrrolidin-1-yl-1,3-benzoxazole
CID 168514211
3-(5-chloro-1,3-benzoxazol-2-yl)naphthalen-2-amine
CID 28896820

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole?
The IUPAC name of 2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole (CID 168514462) is 2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole?
The canonical SMILES for 2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole is Clc1ccc(-c2nc3cc(N4CCCC4)ccc3o2)c(Cl)c1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole?
The InChIKey is ULRNCKWXZDANSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O/c18-11-3-5-13(14(19)9-11)17-20-15-10-12(4-6-16(15)22-17)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8H2.
What are the key properties of 2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole?
2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole has a molecular weight of 333.22 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole is sourced from PubChem (CID 168514462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).