4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid

C25H21FO3 — CID 67335810

IUPAC4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1/C=C/c1ccc2c(c1)CCC(O)C2
InChIInChI=1S/C25H21FO3/c26-22-9-5-17(6-10-22)19-8-12-24(25(28)29)21(14-19)4-2-16-1-3-20-15-23(27)11-7-18(20)13-16/h1-6,8-10,12-14,23,27H,7,11,15H2,(H,28,29)/b4-2+
InChIKeyBABMRXBVDBYTGH-DUXPYHPUSA-N
MW388.44 g/mol
LogP5.21
Rot. Bonds4

About 4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid

4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid (PubChem CID 67335810) has the molecular formula C25H21FO3 and a molecular weight of 388.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid
PubChem CID67335810
Molecular FormulaC25H21FO3
Molecular Weight388.44 g/mol
Exact Mass388.15
IUPAC Name4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1/C=C/c1ccc2c(c1)CCC(O)C2
InChIInChI=1S/C25H21FO3/c26-22-9-5-17(6-10-22)19-8-12-24(25(28)29)21(14-19)4-2-16-1-3-20-15-23(27)11-7-18(20)13-16/h1-6,8-10,12-14,23,27H,7,11,15H2,(H,28,29)/b4-2+
InChIKeyBABMRXBVDBYTGH-DUXPYHPUSA-N
XLogP5.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid (CID 67335810) is 4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(F)cc2)cc1/C=C/c1ccc2c(c1)CCC(O)C2.
What is the InChIKey of 4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid?
The InChIKey is BABMRXBVDBYTGH-DUXPYHPUSA-N. The full InChI is InChI=1S/C25H21FO3/c26-22-9-5-17(6-10-22)19-8-12-24(25(28)29)21(14-19)4-2-16-1-3-20-15-23(27)11-7-18(20)13-16/h1-6,8-10,12-14,23,27H,7,11,15H2,(H,28,29)/b4-2+.
What are the key properties of 4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid?
4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid has a molecular weight of 388.44 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 67335810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).