(4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

C21H16ClNO2 — CID 6245839

IUPAC(4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C21H16ClNO2/c22-15-10-8-13(9-11-15)12-14-4-3-6-17-19(21(24)25)16-5-1-2-7-18(16)23-20(14)17/h1-2,5,7-12H,3-4,6H2,(H,24,25)/b14-12+
InChIKeyZEMWAFJIOKMVRN-WYMLVPIESA-N
MW349.82 g/mol
LogP5.46
Rot. Bonds2

About (4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

(4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 6245839) has the molecular formula C21H16ClNO2 and a molecular weight of 349.82 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID6245839
Molecular FormulaC21H16ClNO2
Molecular Weight349.82 g/mol
Exact Mass349.09
IUPAC Name(4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C21H16ClNO2/c22-15-10-8-13(9-11-15)12-14-4-3-6-17-19(21(24)25)16-5-1-2-7-18(16)23-20(14)17/h1-2,5,7-12H,3-4,6H2,(H,24,25)/b14-12+
InChIKeyZEMWAFJIOKMVRN-WYMLVPIESA-N
XLogP5.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.82
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of (4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 6245839) is (4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CCC2.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is ZEMWAFJIOKMVRN-WYMLVPIESA-N. The full InChI is InChI=1S/C21H16ClNO2/c22-15-10-8-13(9-11-15)12-14-4-3-6-17-19(21(24)25)16-5-1-2-7-18(16)23-20(14)17/h1-2,5,7-12H,3-4,6H2,(H,24,25)/b14-12+.
What are the key properties of (4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
(4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 349.82 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 6245839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).