4-chloro-2-[[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]amino]benzoic acid

C16H11ClFN5O2 — CID 27126528

IUPAC4-chloro-2-[[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]amino]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1N/C=C/c1nnnn1-c1ccc(F)cc1
InChIInChI=1S/C16H11ClFN5O2/c17-10-1-6-13(16(24)25)14(9-10)19-8-7-15-20-21-22-23(15)12-4-2-11(18)3-5-12/h1-9,19H,(H,24,25)/b8-7+
InChIKeyYMMOAMHWGIFMBB-BQYQJAHWSA-N
MW359.75 g/mol
LogP3.24
Rot. Bonds5

About 4-chloro-2-[[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]amino]benzoic acid

4-chloro-2-[[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]amino]benzoic acid (PubChem CID 27126528) has the molecular formula C16H11ClFN5O2 and a molecular weight of 359.75 g/mol. Its IUPAC name is 4-chloro-2-[[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]amino]benzoic acid
PubChem CID27126528
Molecular FormulaC16H11ClFN5O2
Molecular Weight359.75 g/mol
Exact Mass359.06
IUPAC Name4-chloro-2-[[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]amino]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1N/C=C/c1nnnn1-c1ccc(F)cc1
InChIInChI=1S/C16H11ClFN5O2/c17-10-1-6-13(16(24)25)14(9-10)19-8-7-15-20-21-22-23(15)12-4-2-11(18)3-5-12/h1-9,19H,(H,24,25)/b8-7+
InChIKeyYMMOAMHWGIFMBB-BQYQJAHWSA-N
XLogP3.24
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.75
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]amino]benzoic acid (CID 27126528) is 4-chloro-2-[[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]amino]benzoic acid is O=C(O)c1ccc(Cl)cc1N/C=C/c1nnnn1-c1ccc(F)cc1.
What is the InChIKey of 4-chloro-2-[[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]amino]benzoic acid?
The InChIKey is YMMOAMHWGIFMBB-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H11ClFN5O2/c17-10-1-6-13(16(24)25)14(9-10)19-8-7-15-20-21-22-23(15)12-4-2-11(18)3-5-12/h1-9,19H,(H,24,25)/b8-7+.
What are the key properties of 4-chloro-2-[[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]amino]benzoic acid?
4-chloro-2-[[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]amino]benzoic acid has a molecular weight of 359.75 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]amino]benzoic acid is sourced from PubChem (CID 27126528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).