5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

C28H13F9N2O2 — CID 159325811

IUPAC5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESCc1cc(C(F)(F)F)ccc1-c1c2cc3ncoc3c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2cc2ncoc12
InChIInChI=1S/C28H13F9N2O2/c1-12-6-13(26(29,30)31)2-4-15(12)22-17-8-21-25(41-11-39-21)23(18(17)9-20-24(22)40-10-38-20)16-5-3-14(27(32,33)34)7-19(16)28(35,36)37/h2-11H,1H3
InChIKeyIAWROFHFKSWNCM-UHFFFAOYSA-N
MW580.41 g/mol
LogP9.82
Rot. Bonds2

About 5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 159325811) has the molecular formula C28H13F9N2O2 and a molecular weight of 580.41 g/mol. Its IUPAC name is 5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID159325811
Molecular FormulaC28H13F9N2O2
Molecular Weight580.41 g/mol
Exact Mass580.08
IUPAC Name5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESCc1cc(C(F)(F)F)ccc1-c1c2cc3ncoc3c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2cc2ncoc12
InChIInChI=1S/C28H13F9N2O2/c1-12-6-13(26(29,30)31)2-4-15(12)22-17-8-21-25(41-11-39-21)23(18(17)9-20-24(22)40-10-38-20)16-5-3-14(27(32,33)34)7-19(16)28(35,36)37/h2-11H,1H3
InChIKeyIAWROFHFKSWNCM-UHFFFAOYSA-N
XLogP9.82
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.41
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,4-bis(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)benzene
CID 169072232
3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine
CID 24996761
1-(4-bromo-3-methylphenyl)-2,4-bis(trifluoromethyl)benzene
CID 164892534
2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
CID 146416557
2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenyl]benzene
CID 20697245
2,4-bis(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134617711
1-(4-bromophenyl)-2,4-bis(trifluoromethyl)benzene
CID 173271329
5-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 102755489
5-[2-methyl-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyridine
CID 144704292
6-[2-methyl-4-(trifluoromethyl)phenyl]pyridin-3-amine
CID 102755510
2-[2,4-bis(trifluoromethyl)phenyl]-3-fluoropyridine
CID 130181953
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The IUPAC name of 5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 159325811) is 5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.
What is the SMILES notation for 5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The canonical SMILES for 5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Cc1cc(C(F)(F)F)ccc1-c1c2cc3ncoc3c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2cc2ncoc12.
What is the InChIKey of 5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is IAWROFHFKSWNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13F9N2O2/c1-12-6-13(26(29,30)31)2-4-15(12)22-17-8-21-25(41-11-39-21)23(18(17)9-20-24(22)40-10-38-20)16-5-3-14(27(32,33)34)7-19(16)28(35,36)37/h2-11H,1H3.
What are the key properties of 5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 580.41 g/mol, XLogP of 9.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 159325811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).