2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid

C31H16F6N2O6 — CID 162354685

IUPAC2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(-c3ccc(C(c4ccc(-c5nc6c(C(=O)O)cccc6o5)cc4)(C(F)(F)F)C(F)(F)F)cc3)nc12
InChIInChI=1S/C31H16F6N2O6/c32-30(33,34)29(31(35,36)37,17-11-7-15(8-12-17)25-38-23-19(27(40)41)3-1-5-21(23)44-25)18-13-9-16(10-14-18)26-39-24-20(28(42)43)4-2-6-22(24)45-26/h1-14H,(H,40,41)(H,42,43)
InChIKeyHBPXICFEPVCYAC-UHFFFAOYSA-N
MW626.47 g/mol
LogP8.11
Rot. Bonds6

About 2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid

2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid (PubChem CID 162354685) has the molecular formula C31H16F6N2O6 and a molecular weight of 626.47 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid
PubChem CID162354685
Molecular FormulaC31H16F6N2O6
Molecular Weight626.47 g/mol
Exact Mass626.09
IUPAC Name2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(-c3ccc(C(c4ccc(-c5nc6c(C(=O)O)cccc6o5)cc4)(C(F)(F)F)C(F)(F)F)cc3)nc12
InChIInChI=1S/C31H16F6N2O6/c32-30(33,34)29(31(35,36)37,17-11-7-15(8-12-17)25-38-23-19(27(40)41)3-1-5-21(23)44-25)18-13-9-16(10-14-18)26-39-24-20(28(42)43)4-2-6-22(24)45-26/h1-14H,(H,40,41)(H,42,43)
InChIKeyHBPXICFEPVCYAC-UHFFFAOYSA-N
XLogP8.11
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.47
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid (CID 162354685) is 2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid is O=C(O)c1cccc2oc(-c3ccc(C(c4ccc(-c5nc6c(C(=O)O)cccc6o5)cc4)(C(F)(F)F)C(F)(F)F)cc3)nc12.
What is the InChIKey of 2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is HBPXICFEPVCYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16F6N2O6/c32-30(33,34)29(31(35,36)37,17-11-7-15(8-12-17)25-38-23-19(27(40)41)3-1-5-21(23)44-25)18-13-9-16(10-14-18)26-39-24-20(28(42)43)4-2-6-22(24)45-26/h1-14H,(H,40,41)(H,42,43).
What are the key properties of 2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid?
2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 626.47 g/mol, XLogP of 8.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 162354685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).