2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole

C17H12N2O — CID 91677444

IUPAC2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-n4cccc4)cc3)nc2c1
InChIInChI=1S/C17H12N2O/c1-2-6-16-15(5-1)18-17(20-16)13-7-9-14(10-8-13)19-11-3-4-12-19/h1-12H
InChIKeyCNXAMLPQQWXPNH-UHFFFAOYSA-N
MW260.30 g/mol
LogP4.29
Rot. Bonds2

About 2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole

2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole (PubChem CID 91677444) has the molecular formula C17H12N2O and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole
PubChem CID91677444
Molecular FormulaC17H12N2O
Molecular Weight260.30 g/mol
Exact Mass260.09
IUPAC Name2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-n4cccc4)cc3)nc2c1
InChIInChI=1S/C17H12N2O/c1-2-6-16-15(5-1)18-17(20-16)13-7-9-14(10-8-13)19-11-3-4-12-19/h1-12H
InChIKeyCNXAMLPQQWXPNH-UHFFFAOYSA-N
XLogP4.29
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Related Compounds

2-(4-indol-1-ylphenyl)-1,3-benzoxazole
CID 150646214
2-(4-fluorophenyl)-6-pyrrol-1-yl-1,3-benzoxazole
CID 91675069
10-[4-(1,3-benzoxazol-2-yl)phenyl]acridin-9-one
CID 118335134
2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole
CID 58489486
2-[4-(9H-acridin-10-yl)phenyl]-1,3-benzoxazole
CID 157498338
2-pyridin-4-yl-1,3-benzoxazole
CID 16804
4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline
CID 166922197
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole
CID 23459165

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole?
The IUPAC name of 2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole (CID 91677444) is 2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole is c1ccc2oc(-c3ccc(-n4cccc4)cc3)nc2c1.
What is the InChIKey of 2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole?
The InChIKey is CNXAMLPQQWXPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O/c1-2-6-16-15(5-1)18-17(20-16)13-7-9-14(10-8-13)19-11-3-4-12-19/h1-12H.
What are the key properties of 2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole?
2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole has a molecular weight of 260.30 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 91677444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).