5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole

C17H11ClN2O — CID 91677456

IUPAC5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole
SMILESClc1ccc2oc(-c3cccc(-n4cccc4)c3)nc2c1
InChIInChI=1S/C17H11ClN2O/c18-13-6-7-16-15(11-13)19-17(21-16)12-4-3-5-14(10-12)20-8-1-2-9-20/h1-11H
InChIKeyKPZJMEAYPZRMJN-UHFFFAOYSA-N
MW294.74 g/mol
LogP4.94
Rot. Bonds2

About 5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole

5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole (PubChem CID 91677456) has the molecular formula C17H11ClN2O and a molecular weight of 294.74 g/mol. Its IUPAC name is 5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole
PubChem CID91677456
Molecular FormulaC17H11ClN2O
Molecular Weight294.74 g/mol
Exact Mass294.06
IUPAC Name5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole
SMILESClc1ccc2oc(-c3cccc(-n4cccc4)c3)nc2c1
InChIInChI=1S/C17H11ClN2O/c18-13-6-7-16-15(11-13)19-17(21-16)12-4-3-5-14(10-12)20-8-1-2-9-20/h1-11H
InChIKeyKPZJMEAYPZRMJN-UHFFFAOYSA-N
XLogP4.94
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione
CID 132797663
2-(2,4-dichlorophenyl)-5-pyrrol-1-yl-1,3-benzoxazole
CID 91674929
2-(3-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole
CID 91674882
5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
CID 50849470
2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 721061
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]formamide
CID 168652707
2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
2-[3-(3-chlorophenyl)phenyl]-1,3-benzoxazole
CID 166583056
2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole
CID 91674889
1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol
CID 168639347
ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94068436
methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548744

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole (CID 91677456) is 5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole is Clc1ccc2oc(-c3cccc(-n4cccc4)c3)nc2c1.
What is the InChIKey of 5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole?
The InChIKey is KPZJMEAYPZRMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O/c18-13-6-7-16-15(11-13)19-17(21-16)12-4-3-5-14(10-12)20-8-1-2-9-20/h1-11H.
What are the key properties of 5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole?
5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole has a molecular weight of 294.74 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 91677456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).