2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid

C24H16FNO4 — CID 70696947

IUPAC2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid
SMILESO=C(O)CC1=C/C(=C\c2cccc(-c3ccc4c(c3)OCO4)n2)c2ccc(F)cc21
InChIInChI=1S/C24H16FNO4/c25-17-5-6-19-15(8-16(11-24(27)28)20(19)12-17)9-18-2-1-3-21(26-18)14-4-7-22-23(10-14)30-13-29-22/h1-10,12H,11,13H2,(H,27,28)/b15-9+
InChIKeyPMALRDGDORLEBX-OQLLNIDSSA-N
MW401.39 g/mol
LogP5.03
Rot. Bonds4

About 2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid

2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid (PubChem CID 70696947) has the molecular formula C24H16FNO4 and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid
PubChem CID70696947
Molecular FormulaC24H16FNO4
Molecular Weight401.39 g/mol
Exact Mass401.11
IUPAC Name2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid
SMILESO=C(O)CC1=C/C(=C\c2cccc(-c3ccc4c(c3)OCO4)n2)c2ccc(F)cc21
InChIInChI=1S/C24H16FNO4/c25-17-5-6-19-15(8-16(11-24(27)28)20(19)12-17)9-18-2-1-3-21(26-18)14-4-7-22-23(10-14)30-13-29-22/h1-10,12H,11,13H2,(H,27,28)/b15-9+
InChIKeyPMALRDGDORLEBX-OQLLNIDSSA-N
XLogP5.03
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid (CID 70696947) is 2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid is O=C(O)CC1=C/C(=C\c2cccc(-c3ccc4c(c3)OCO4)n2)c2ccc(F)cc21.
What is the InChIKey of 2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid?
The InChIKey is PMALRDGDORLEBX-OQLLNIDSSA-N. The full InChI is InChI=1S/C24H16FNO4/c25-17-5-6-19-15(8-16(11-24(27)28)20(19)12-17)9-18-2-1-3-21(26-18)14-4-7-22-23(10-14)30-13-29-22/h1-10,12H,11,13H2,(H,27,28)/b15-9+.
What are the key properties of 2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid?
2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid has a molecular weight of 401.39 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid is sourced from PubChem (CID 70696947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).