2-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid

C24H18FNO2 — CID 54588856

IUPAC2-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C24H18FNO2/c1-15-20(19-10-9-18(25)13-22(19)21(15)14-24(27)28)12-16-5-7-17(8-6-16)23-4-2-3-11-26-23/h2-13H,14H2,1H3,(H,27,28)/b20-12-
InChIKeyKYRYWHJFMUOVRI-NDENLUEZSA-N
MW371.41 g/mol
LogP5.69
Rot. Bonds4

About 2-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid

2-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid (PubChem CID 54588856) has the molecular formula C24H18FNO2 and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid
PubChem CID54588856
Molecular FormulaC24H18FNO2
Molecular Weight371.41 g/mol
Exact Mass371.13
IUPAC Name2-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C24H18FNO2/c1-15-20(19-10-9-18(25)13-22(19)21(15)14-24(27)28)12-16-5-7-17(8-6-16)23-4-2-3-11-26-23/h2-13H,14H2,1H3,(H,27,28)/b20-12-
InChIKeyKYRYWHJFMUOVRI-NDENLUEZSA-N
XLogP5.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.41
LogP ≤ 55.69
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-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid (CID 54588856) is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid?
The InChIKey is KYRYWHJFMUOVRI-NDENLUEZSA-N. The full InChI is InChI=1S/C24H18FNO2/c1-15-20(19-10-9-18(25)13-22(19)21(15)14-24(27)28)12-16-5-7-17(8-6-16)23-4-2-3-11-26-23/h2-13H,14H2,1H3,(H,27,28)/b20-12-.
What are the key properties of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid?
2-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid has a molecular weight of 371.41 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 54588856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).