(3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

C29H20N2O3 — CID 170935259

IUPAC(3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESc1cc(Oc2cccc(-c3nc4ccccc4o3)c2)cc(C2=N[C@@H]3c4ccccc4C[C@@H]3O2)c1
InChIInChI=1S/C29H20N2O3/c1-2-12-23-18(7-1)17-26-27(23)31-29(34-26)20-9-6-11-22(16-20)32-21-10-5-8-19(15-21)28-30-24-13-3-4-14-25(24)33-28/h1-16,26-27H,17H2/t26-,27+/m0/s1
InChIKeyZKFIETYMZOWBAX-RRPNLBNLSA-N
MW444.49 g/mol
LogP6.73
Rot. Bonds4

About (3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

(3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (PubChem CID 170935259) has the molecular formula C29H20N2O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is (3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
PubChem CID170935259
Molecular FormulaC29H20N2O3
Molecular Weight444.49 g/mol
Exact Mass444.15
IUPAC Name(3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESc1cc(Oc2cccc(-c3nc4ccccc4o3)c2)cc(C2=N[C@@H]3c4ccccc4C[C@@H]3O2)c1
InChIInChI=1S/C29H20N2O3/c1-2-12-23-18(7-1)17-26-27(23)31-29(34-26)20-9-6-11-22(16-20)32-21-10-5-8-19(15-21)28-30-24-13-3-4-14-25(24)33-28/h1-16,26-27H,17H2/t26-,27+/m0/s1
InChIKeyZKFIETYMZOWBAX-RRPNLBNLSA-N
XLogP6.73
TPSA56.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 170932678
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
(3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 170899191
2-[3-(1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 67428033
2-[3-(4-benzo[b]carbazol-5-ylnaphthalen-1-yl)oxyphenyl]-1,3-benzoxazole
CID 171754336
(3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 177401267
2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole
CID 157124989
6-(2-fluorophenyl)-2-(3-phenoxyphenyl)-1,3-benzoxazole
CID 23026117
2-[3-(3-chlorophenyl)phenyl]-1,3-benzoxazole
CID 166583056
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]-1,3-benzoxazole
CID 141185714
2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole
CID 173223601

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The IUPAC name of (3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (CID 170935259) is (3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.
What is the SMILES notation for (3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The canonical SMILES for (3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is c1cc(Oc2cccc(-c3nc4ccccc4o3)c2)cc(C2=N[C@@H]3c4ccccc4C[C@@H]3O2)c1.
What is the InChIKey of (3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The InChIKey is ZKFIETYMZOWBAX-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H20N2O3/c1-2-12-23-18(7-1)17-26-27(23)31-29(34-26)20-9-6-11-22(16-20)32-21-10-5-8-19(15-21)28-30-24-13-3-4-14-25(24)33-28/h1-16,26-27H,17H2/t26-,27+/m0/s1.
What are the key properties of (3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
(3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole has a molecular weight of 444.49 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 170935259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).