3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid

C20H14BrF2O5P — CID 67500959

IUPAC3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid
SMILESO=C(O)c1cccc(/C=C/c2ccc3c(Br)c(C(F)(F)P(=O)(O)O)ccc3c2)c1
InChIInChI=1S/C20H14BrF2O5P/c21-18-16-8-6-13(5-4-12-2-1-3-15(11-12)19(24)25)10-14(16)7-9-17(18)20(22,23)29(26,27)28/h1-11H,(H,24,25)(H2,26,27,28)/b5-4+
InChIKeyUJPGSXAGSCEQPG-SNAWJCMRSA-N
MW483.20 g/mol
LogP5.70
Rot. Bonds5

About 3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid

3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 67500959) has the molecular formula C20H14BrF2O5P and a molecular weight of 483.20 g/mol. Its IUPAC name is 3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid
PubChem CID67500959
Molecular FormulaC20H14BrF2O5P
Molecular Weight483.20 g/mol
Exact Mass481.97
IUPAC Name3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid
SMILESO=C(O)c1cccc(/C=C/c2ccc3c(Br)c(C(F)(F)P(=O)(O)O)ccc3c2)c1
InChIInChI=1S/C20H14BrF2O5P/c21-18-16-8-6-13(5-4-12-2-1-3-15(11-12)19(24)25)10-14(16)7-9-17(18)20(22,23)29(26,27)28/h1-11H,(H,24,25)(H2,26,27,28)/b5-4+
InChIKeyUJPGSXAGSCEQPG-SNAWJCMRSA-N
XLogP5.70
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.20
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid (CID 67500959) is 3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid is O=C(O)c1cccc(/C=C/c2ccc3c(Br)c(C(F)(F)P(=O)(O)O)ccc3c2)c1.
What is the InChIKey of 3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is UJPGSXAGSCEQPG-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H14BrF2O5P/c21-18-16-8-6-13(5-4-12-2-1-3-15(11-12)19(24)25)10-14(16)7-9-17(18)20(22,23)29(26,27)28/h1-11H,(H,24,25)(H2,26,27,28)/b5-4+.
What are the key properties of 3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid?
3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 483.20 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 67500959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).