5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbonitrile

C16H12N2O3 — CID 22144541

IUPAC5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbonitrile
SMILESCOc1ccc(-c2nc3cc(OC)cc(C#N)c3o2)cc1
InChIInChI=1S/C16H12N2O3/c1-19-12-5-3-10(4-6-12)16-18-14-8-13(20-2)7-11(9-17)15(14)21-16/h3-8H,1-2H3
InChIKeyWDSUZAPCZCIXDQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.38
Rot. Bonds3

About 5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbonitrile

5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbonitrile (PubChem CID 22144541) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbonitrile
PubChem CID22144541
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbonitrile
SMILESCOc1ccc(-c2nc3cc(OC)cc(C#N)c3o2)cc1
InChIInChI=1S/C16H12N2O3/c1-19-12-5-3-10(4-6-12)16-18-14-8-13(20-2)7-11(9-17)15(14)21-16/h3-8H,1-2H3
InChIKeyWDSUZAPCZCIXDQ-UHFFFAOYSA-N
XLogP3.38
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,7-difluoro-2-(4-methoxyphenyl)-1,3-benzoxazole
CID 82233017
4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 50849277
2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-amine
CID 56687162
5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde
CID 159318497
[2-(4-methoxyphenyl)-5-methyl-1,3-benzoxazol-7-yl]methanol
CID 76851593
(5-methoxy-2-phenyl-1,3-benzoxazol-7-yl)methanol
CID 76851601
ethane;2-(4-methoxyphenyl)-7-methyl-1,3-benzoxazole
CID 145409461
2-[3,5-bis[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 638609
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
2-(4-methoxyphenyl)-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one
CID 134912266
2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499
CID 10264721
CID 10264721

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbonitrile (CID 22144541) is 5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbonitrile is COc1ccc(-c2nc3cc(OC)cc(C#N)c3o2)cc1.
What is the InChIKey of 5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbonitrile?
The InChIKey is WDSUZAPCZCIXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-19-12-5-3-10(4-6-12)16-18-14-8-13(20-2)7-11(9-17)15(14)21-16/h3-8H,1-2H3.
What are the key properties of 5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbonitrile?
5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbonitrile has a molecular weight of 280.28 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 22144541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).