2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole

C32H30N2O3 — CID 118531043

IUPAC2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole
SMILESCCCCCCCOc1ccc(-c2nc3c(ccc4c3ccc3oc(-c5ccc(C)cc5)nc34)o2)cc1
InChIInChI=1S/C32H30N2O3/c1-3-4-5-6-7-20-35-24-14-12-23(13-15-24)32-34-30-26-16-18-27-29(25(26)17-19-28(30)37-32)33-31(36-27)22-10-8-21(2)9-11-22/h8-19H,3-7,20H2,1-2H3
InChIKeyQQEOQQMUBXQESR-UHFFFAOYSA-N
MW490.60 g/mol
LogP9.11
Rot. Bonds9

About 2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole

2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole (PubChem CID 118531043) has the molecular formula C32H30N2O3 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole.

Molecular Properties

Compound Name2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole
PubChem CID118531043
Molecular FormulaC32H30N2O3
Molecular Weight490.60 g/mol
Exact Mass490.23
IUPAC Name2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole
SMILESCCCCCCCOc1ccc(-c2nc3c(ccc4c3ccc3oc(-c5ccc(C)cc5)nc34)o2)cc1
InChIInChI=1S/C32H30N2O3/c1-3-4-5-6-7-20-35-24-14-12-23(13-15-24)32-34-30-26-16-18-27-29(25(26)17-19-28(30)37-32)33-31(36-27)22-10-8-21(2)9-11-22/h8-19H,3-7,20H2,1-2H3
InChIKeyQQEOQQMUBXQESR-UHFFFAOYSA-N
XLogP9.11
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
CID 118531033
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 101247000
2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole
CID 19021149
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
CID 102132367
2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 101405011
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
CID 102448908

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole?
The IUPAC name of 2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole (CID 118531043) is 2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole.
What is the SMILES notation for 2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole?
The canonical SMILES for 2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole is CCCCCCCOc1ccc(-c2nc3c(ccc4c3ccc3oc(-c5ccc(C)cc5)nc34)o2)cc1.
What is the InChIKey of 2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole?
The InChIKey is QQEOQQMUBXQESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O3/c1-3-4-5-6-7-20-35-24-14-12-23(13-15-24)32-34-30-26-16-18-27-29(25(26)17-19-28(30)37-32)33-31(36-27)22-10-8-21(2)9-11-22/h8-19H,3-7,20H2,1-2H3.
What are the key properties of 2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole?
2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole has a molecular weight of 490.60 g/mol, XLogP of 9.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole is sourced from PubChem (CID 118531043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).