1-[4-[4-methyl-3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol

C34H21F3N2O2 — CID 177110121

IUPAC1-[4-[4-methyl-3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol
SMILESCc1ccc(-c2cccc3oc(-c4c(O)ccc5ccccc45)nc23)cc1-c1cc(C(F)(F)F)cc2cccnc12
InChIInChI=1S/C34H21F3N2O2/c1-19-11-12-21(17-26(19)27-18-23(34(35,36)37)16-22-7-5-15-38-31(22)27)25-9-4-10-29-32(25)39-33(41-29)30-24-8-3-2-6-20(24)13-14-28(30)40/h2-18,40H,1H3
InChIKeyHONODHDUIBDEHS-UHFFFAOYSA-N
MW546.55 g/mol
LogP9.56
Rot. Bonds3

About 1-[4-[4-methyl-3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol

1-[4-[4-methyl-3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol (PubChem CID 177110121) has the molecular formula C34H21F3N2O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 1-[4-[4-methyl-3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[4-[4-methyl-3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol
PubChem CID177110121
Molecular FormulaC34H21F3N2O2
Molecular Weight546.55 g/mol
Exact Mass546.16
IUPAC Name1-[4-[4-methyl-3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol
SMILESCc1ccc(-c2cccc3oc(-c4c(O)ccc5ccccc45)nc23)cc1-c1cc(C(F)(F)F)cc2cccnc12
InChIInChI=1S/C34H21F3N2O2/c1-19-11-12-21(17-26(19)27-18-23(34(35,36)37)16-22-7-5-15-38-31(22)27)25-9-4-10-29-32(25)39-33(41-29)30-24-8-3-2-6-20(24)13-14-28(30)40/h2-18,40H,1H3
InChIKeyHONODHDUIBDEHS-UHFFFAOYSA-N
XLogP9.56
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol?
The IUPAC name of 1-[4-[4-methyl-3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol (CID 177110121) is 1-[4-[4-methyl-3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol.
What is the SMILES notation for 1-[4-[4-methyl-3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol?
The canonical SMILES for 1-[4-[4-methyl-3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol is Cc1ccc(-c2cccc3oc(-c4c(O)ccc5ccccc45)nc23)cc1-c1cc(C(F)(F)F)cc2cccnc12.
What is the InChIKey of 1-[4-[4-methyl-3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol?
The InChIKey is HONODHDUIBDEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21F3N2O2/c1-19-11-12-21(17-26(19)27-18-23(34(35,36)37)16-22-7-5-15-38-31(22)27)25-9-4-10-29-32(25)39-33(41-29)30-24-8-3-2-6-20(24)13-14-28(30)40/h2-18,40H,1H3.
What are the key properties of 1-[4-[4-methyl-3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol?
1-[4-[4-methyl-3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol has a molecular weight of 546.55 g/mol, XLogP of 9.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol is sourced from PubChem (CID 177110121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).