3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid

C19H14FNO2 — CID 118078108

IUPAC3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cccc(/C=C/c2ccc(F)cc2)c1-n1cccc1
InChIInChI=1S/C19H14FNO2/c20-16-10-7-14(8-11-16)6-9-15-4-3-5-17(19(22)23)18(15)21-12-1-2-13-21/h1-13H,(H,22,23)/b9-6+
InChIKeyMXJBQTBJXXSGCR-RMKNXTFCSA-N
MW307.32 g/mol
LogP4.49
Rot. Bonds4

About 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid

3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid (PubChem CID 118078108) has the molecular formula C19H14FNO2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid
PubChem CID118078108
Molecular FormulaC19H14FNO2
Molecular Weight307.32 g/mol
Exact Mass307.10
IUPAC Name3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cccc(/C=C/c2ccc(F)cc2)c1-n1cccc1
InChIInChI=1S/C19H14FNO2/c20-16-10-7-14(8-11-16)6-9-15-4-3-5-17(19(22)23)18(15)21-12-1-2-13-21/h1-13H,(H,22,23)/b9-6+
InChIKeyMXJBQTBJXXSGCR-RMKNXTFCSA-N
XLogP4.49
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-phenylphenyl)ethenyl]benzoic acid
CID 46868614
5-fluoro-2-pyrrol-1-ylbenzoic acid
CID 24700120
2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid
CID 68532916
2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid
CID 68532913
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]benzoic acid
CID 122391746
N-[2-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]benzamide
CID 166628260
2-[2-(4-fluorophenyl)ethenyl]-N'-phenylbenzenecarboximidamide
CID 175026148
2-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 54428539
2-fluoro-3-prop-1-enylbenzoic acid
CID 67068425
2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid
CID 66996652
benzoic acid;4-fluorobenzaldehyde
CID 159074063
1-phenyl-2-[2-(2-phenylethenyl)phenyl]ethane-1,2-dione
CID 141311966

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid?
The IUPAC name of 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid (CID 118078108) is 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid is O=C(O)c1cccc(/C=C/c2ccc(F)cc2)c1-n1cccc1.
What is the InChIKey of 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid?
The InChIKey is MXJBQTBJXXSGCR-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H14FNO2/c20-16-10-7-14(8-11-16)6-9-15-4-3-5-17(19(22)23)18(15)21-12-1-2-13-21/h1-13H,(H,22,23)/b9-6+.
What are the key properties of 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid?
3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid has a molecular weight of 307.32 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 118078108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).