2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole

C31H28N2O3 — CID 118531033

IUPAC2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
SMILESCCCCCCOc1ccc(-c2nc3ccc4c(ccc5nc(-c6ccc(C)cc6)oc54)c3o2)cc1
InChIInChI=1S/C31H28N2O3/c1-3-4-5-6-19-34-23-13-11-22(12-14-23)31-33-27-18-16-24-25(29(27)36-31)15-17-26-28(24)35-30(32-26)21-9-7-20(2)8-10-21/h7-18H,3-6,19H2,1-2H3
InChIKeyQVFCVPYMLNMOHX-UHFFFAOYSA-N
MW476.58 g/mol
LogP8.72
Rot. Bonds8

About 2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole

2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole (PubChem CID 118531033) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole.

Molecular Properties

Compound Name2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
PubChem CID118531033
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
SMILESCCCCCCOc1ccc(-c2nc3ccc4c(ccc5nc(-c6ccc(C)cc6)oc54)c3o2)cc1
InChIInChI=1S/C31H28N2O3/c1-3-4-5-6-19-34-23-13-11-22(12-14-23)31-33-27-18-16-24-25(29(27)36-31)15-17-26-28(24)35-30(32-26)21-9-7-20(2)8-10-21/h7-18H,3-6,19H2,1-2H3
InChIKeyQVFCVPYMLNMOHX-UHFFFAOYSA-N
XLogP8.72
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 58.72
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-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole
CID 118531043
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-[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-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 139201252

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole?
The IUPAC name of 2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole (CID 118531033) is 2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole.
What is the SMILES notation for 2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole?
The canonical SMILES for 2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole is CCCCCCOc1ccc(-c2nc3ccc4c(ccc5nc(-c6ccc(C)cc6)oc54)c3o2)cc1.
What is the InChIKey of 2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole?
The InChIKey is QVFCVPYMLNMOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-3-4-5-6-19-34-23-13-11-22(12-14-23)31-33-27-18-16-24-25(29(27)36-31)15-17-26-28(24)35-30(32-26)21-9-7-20(2)8-10-21/h7-18H,3-6,19H2,1-2H3.
What are the key properties of 2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole?
2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole has a molecular weight of 476.58 g/mol, XLogP of 8.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole is sourced from PubChem (CID 118531033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).