2-[(E)-2-[4-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2-fluorophenyl]-3-fluorophenyl]ethenyl]-1,3-benzoxazole

C30H18F2N2O2 — CID 102282402

IUPAC2-[(E)-2-[4-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2-fluorophenyl]-3-fluorophenyl]ethenyl]-1,3-benzoxazole
SMILESFc1cc(/C=C/c2nc3ccccc3o2)ccc1-c1ccc(/C=C/c2nc3ccccc3o2)cc1F
InChIInChI=1S/C30H18F2N2O2/c31-23-17-19(11-15-29-33-25-5-1-3-7-27(25)35-29)9-13-21(23)22-14-10-20(18-24(22)32)12-16-30-34-26-6-2-4-8-28(26)36-30/h1-18H/b15-11+,16-12+
InChIKeyJFJVQGNWAVLSTL-JOBJLJCHSA-N
MW476.48 g/mol
LogP8.26
Rot. Bonds5

About 2-[(E)-2-[4-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2-fluorophenyl]-3-fluorophenyl]ethenyl]-1,3-benzoxazole

2-[(E)-2-[4-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2-fluorophenyl]-3-fluorophenyl]ethenyl]-1,3-benzoxazole (PubChem CID 102282402) has the molecular formula C30H18F2N2O2 and a molecular weight of 476.48 g/mol. Its IUPAC name is 2-[(E)-2-[4-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2-fluorophenyl]-3-fluorophenyl]ethenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(E)-2-[4-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2-fluorophenyl]-3-fluorophenyl]ethenyl]-1,3-benzoxazole
PubChem CID102282402
Molecular FormulaC30H18F2N2O2
Molecular Weight476.48 g/mol
Exact Mass476.13
IUPAC Name2-[(E)-2-[4-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2-fluorophenyl]-3-fluorophenyl]ethenyl]-1,3-benzoxazole
SMILESFc1cc(/C=C/c2nc3ccccc3o2)ccc1-c1ccc(/C=C/c2nc3ccccc3o2)cc1F
InChIInChI=1S/C30H18F2N2O2/c31-23-17-19(11-15-29-33-25-5-1-3-7-27(25)35-29)9-13-21(23)22-14-10-20(18-24(22)32)12-16-30-34-26-6-2-4-8-28(26)36-30/h1-18H/b15-11+,16-12+
InChIKeyJFJVQGNWAVLSTL-JOBJLJCHSA-N
XLogP8.26
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2-fluorophenyl]-3-fluorophenyl]ethenyl]-1,3-benzoxazole?
The IUPAC name of 2-[(E)-2-[4-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2-fluorophenyl]-3-fluorophenyl]ethenyl]-1,3-benzoxazole (CID 102282402) is 2-[(E)-2-[4-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2-fluorophenyl]-3-fluorophenyl]ethenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(E)-2-[4-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2-fluorophenyl]-3-fluorophenyl]ethenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(E)-2-[4-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2-fluorophenyl]-3-fluorophenyl]ethenyl]-1,3-benzoxazole is Fc1cc(/C=C/c2nc3ccccc3o2)ccc1-c1ccc(/C=C/c2nc3ccccc3o2)cc1F.
What is the InChIKey of 2-[(E)-2-[4-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2-fluorophenyl]-3-fluorophenyl]ethenyl]-1,3-benzoxazole?
The InChIKey is JFJVQGNWAVLSTL-JOBJLJCHSA-N. The full InChI is InChI=1S/C30H18F2N2O2/c31-23-17-19(11-15-29-33-25-5-1-3-7-27(25)35-29)9-13-21(23)22-14-10-20(18-24(22)32)12-16-30-34-26-6-2-4-8-28(26)36-30/h1-18H/b15-11+,16-12+.
What are the key properties of 2-[(E)-2-[4-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2-fluorophenyl]-3-fluorophenyl]ethenyl]-1,3-benzoxazole?
2-[(E)-2-[4-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2-fluorophenyl]-3-fluorophenyl]ethenyl]-1,3-benzoxazole has a molecular weight of 476.48 g/mol, XLogP of 8.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-2-fluorophenyl]-3-fluorophenyl]ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 102282402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).