2-[(3E)-6-fluoro-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetic acid

C22H15FO2 — CID 25034408

IUPAC2-[(3E)-6-fluoro-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetic acid
SMILESO=C(O)CC1=C/C(=C\c2ccc3ccccc3c2)c2ccc(F)cc21
InChIInChI=1S/C22H15FO2/c23-19-7-8-20-17(11-18(12-22(24)25)21(20)13-19)10-14-5-6-15-3-1-2-4-16(15)9-14/h1-11,13H,12H2,(H,24,25)/b17-10+
InChIKeyBLDZBZMGSVOARQ-LICLKQGHSA-N
MW330.36 g/mol
LogP5.39
Rot. Bonds3

About 2-[(3E)-6-fluoro-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetic acid

2-[(3E)-6-fluoro-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetic acid (PubChem CID 25034408) has the molecular formula C22H15FO2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetic acid
PubChem CID25034408
Molecular FormulaC22H15FO2
Molecular Weight330.36 g/mol
Exact Mass330.11
IUPAC Name2-[(3E)-6-fluoro-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetic acid
SMILESO=C(O)CC1=C/C(=C\c2ccc3ccccc3c2)c2ccc(F)cc21
InChIInChI=1S/C22H15FO2/c23-19-7-8-20-17(11-18(12-22(24)25)21(20)13-19)10-14-5-6-15-3-1-2-4-16(15)9-14/h1-11,13H,12H2,(H,24,25)/b17-10+
InChIKeyBLDZBZMGSVOARQ-LICLKQGHSA-N
XLogP5.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.36
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-6-fluoro-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-6-fluoro-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetic acid (CID 25034408) is 2-[(3E)-6-fluoro-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-6-fluoro-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-6-fluoro-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetic acid is O=C(O)CC1=C/C(=C\c2ccc3ccccc3c2)c2ccc(F)cc21.
What is the InChIKey of 2-[(3E)-6-fluoro-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetic acid?
The InChIKey is BLDZBZMGSVOARQ-LICLKQGHSA-N. The full InChI is InChI=1S/C22H15FO2/c23-19-7-8-20-17(11-18(12-22(24)25)21(20)13-19)10-14-5-6-15-3-1-2-4-16(15)9-14/h1-11,13H,12H2,(H,24,25)/b17-10+.
What are the key properties of 2-[(3E)-6-fluoro-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetic acid?
2-[(3E)-6-fluoro-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetic acid has a molecular weight of 330.36 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-fluoro-3-(naphthalen-2-ylmethylidene)inden-1-yl]acetic acid is sourced from PubChem (CID 25034408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).