2-[(3E)-6-fluoro-3-(quinolin-8-ylmethylidene)inden-1-yl]acetic acid

C21H14FNO2 — CID 25034412

IUPAC2-[(3E)-6-fluoro-3-(quinolin-8-ylmethylidene)inden-1-yl]acetic acid
SMILESO=C(O)CC1=C/C(=C\c2cccc3cccnc23)c2ccc(F)cc21
InChIInChI=1S/C21H14FNO2/c22-17-6-7-18-15(10-16(11-20(24)25)19(18)12-17)9-14-4-1-3-13-5-2-8-23-21(13)14/h1-10,12H,11H2,(H,24,25)/b15-9+
InChIKeyANXRVYJLEQFMNW-OQLLNIDSSA-N
MW331.35 g/mol
LogP4.79
Rot. Bonds3

About 2-[(3E)-6-fluoro-3-(quinolin-8-ylmethylidene)inden-1-yl]acetic acid

2-[(3E)-6-fluoro-3-(quinolin-8-ylmethylidene)inden-1-yl]acetic acid (PubChem CID 25034412) has the molecular formula C21H14FNO2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-3-(quinolin-8-ylmethylidene)inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-3-(quinolin-8-ylmethylidene)inden-1-yl]acetic acid
PubChem CID25034412
Molecular FormulaC21H14FNO2
Molecular Weight331.35 g/mol
Exact Mass331.10
IUPAC Name2-[(3E)-6-fluoro-3-(quinolin-8-ylmethylidene)inden-1-yl]acetic acid
SMILESO=C(O)CC1=C/C(=C\c2cccc3cccnc23)c2ccc(F)cc21
InChIInChI=1S/C21H14FNO2/c22-17-6-7-18-15(10-16(11-20(24)25)19(18)12-17)9-14-4-1-3-13-5-2-8-23-21(13)14/h1-10,12H,11H2,(H,24,25)/b15-9+
InChIKeyANXRVYJLEQFMNW-OQLLNIDSSA-N
XLogP4.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 54.79
H-Bond Donors ≤ 51
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 2-[(3E)-6-fluoro-3-(quinolin-8-ylmethylidene)inden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-6-fluoro-3-(quinolin-8-ylmethylidene)inden-1-yl]acetic acid (CID 25034412) is 2-[(3E)-6-fluoro-3-(quinolin-8-ylmethylidene)inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-6-fluoro-3-(quinolin-8-ylmethylidene)inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-6-fluoro-3-(quinolin-8-ylmethylidene)inden-1-yl]acetic acid is O=C(O)CC1=C/C(=C\c2cccc3cccnc23)c2ccc(F)cc21.
What is the InChIKey of 2-[(3E)-6-fluoro-3-(quinolin-8-ylmethylidene)inden-1-yl]acetic acid?
The InChIKey is ANXRVYJLEQFMNW-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H14FNO2/c22-17-6-7-18-15(10-16(11-20(24)25)19(18)12-17)9-14-4-1-3-13-5-2-8-23-21(13)14/h1-10,12H,11H2,(H,24,25)/b15-9+.
What are the key properties of 2-[(3E)-6-fluoro-3-(quinolin-8-ylmethylidene)inden-1-yl]acetic acid?
2-[(3E)-6-fluoro-3-(quinolin-8-ylmethylidene)inden-1-yl]acetic acid has a molecular weight of 331.35 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-fluoro-3-(quinolin-8-ylmethylidene)inden-1-yl]acetic acid is sourced from PubChem (CID 25034412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).