4-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]diazenyl]-3,5-difluorobenzoic acid

C18H14F4N2O4 — CID 154722041

IUPAC4-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]diazenyl]-3,5-difluorobenzoic acid
SMILESCC(C)(C)OC(=O)c1cc(F)c(/N=N/c2c(F)cc(C(=O)O)cc2F)c(F)c1
InChIInChI=1S/C18H14F4N2O4/c1-18(2,3)28-17(27)9-6-12(21)15(13(22)7-9)24-23-14-10(19)4-8(16(25)26)5-11(14)20/h4-7H,1-3H3,(H,25,26)/b24-23+
InChIKeyPVDKZCIMXISZFW-WCWDXBQESA-N
MW398.31 g/mol
LogP5.31
Rot. Bonds4

About 4-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]diazenyl]-3,5-difluorobenzoic acid

4-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]diazenyl]-3,5-difluorobenzoic acid (PubChem CID 154722041) has the molecular formula C18H14F4N2O4 and a molecular weight of 398.31 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]diazenyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]diazenyl]-3,5-difluorobenzoic acid
PubChem CID154722041
Molecular FormulaC18H14F4N2O4
Molecular Weight398.31 g/mol
Exact Mass398.09
IUPAC Name4-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]diazenyl]-3,5-difluorobenzoic acid
SMILESCC(C)(C)OC(=O)c1cc(F)c(/N=N/c2c(F)cc(C(=O)O)cc2F)c(F)c1
InChIInChI=1S/C18H14F4N2O4/c1-18(2,3)28-17(27)9-6-12(21)15(13(22)7-9)24-23-14-10(19)4-8(16(25)26)5-11(14)20/h4-7H,1-3H3,(H,25,26)/b24-23+
InChIKeyPVDKZCIMXISZFW-WCWDXBQESA-N
XLogP5.31
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.31
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]diazenyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]diazenyl]-3,5-difluorobenzoic acid (CID 154722041) is 4-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]diazenyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]diazenyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]diazenyl]-3,5-difluorobenzoic acid is CC(C)(C)OC(=O)c1cc(F)c(/N=N/c2c(F)cc(C(=O)O)cc2F)c(F)c1.
What is the InChIKey of 4-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]diazenyl]-3,5-difluorobenzoic acid?
The InChIKey is PVDKZCIMXISZFW-WCWDXBQESA-N. The full InChI is InChI=1S/C18H14F4N2O4/c1-18(2,3)28-17(27)9-6-12(21)15(13(22)7-9)24-23-14-10(19)4-8(16(25)26)5-11(14)20/h4-7H,1-3H3,(H,25,26)/b24-23+.
What are the key properties of 4-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]diazenyl]-3,5-difluorobenzoic acid?
4-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]diazenyl]-3,5-difluorobenzoic acid has a molecular weight of 398.31 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]diazenyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 154722041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).