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

C23H21NO4 — CID 6533450

IUPAC(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCOc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1OC
InChIInChI=1S/C23H21NO4/c1-27-19-11-10-14(13-20(19)28-2)12-15-6-5-8-17-21(23(25)26)16-7-3-4-9-18(16)24-22(15)17/h3-4,7,9-13H,5-6,8H2,1-2H3,(H,25,26)/b15-12+
InChIKeyWHJKJQHHFCBZKD-NTCAYCPXSA-N
MW375.42 g/mol
LogP4.83
Rot. Bonds4

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

(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 6533450) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID6533450
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCOc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1OC
InChIInChI=1S/C23H21NO4/c1-27-19-11-10-14(13-20(19)28-2)12-15-6-5-8-17-21(23(25)26)16-7-3-4-9-18(16)24-22(15)17/h3-4,7,9-13H,5-6,8H2,1-2H3,(H,25,26)/b15-12+
InChIKeyWHJKJQHHFCBZKD-NTCAYCPXSA-N
XLogP4.83
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 6533450) is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1OC.
What is the InChIKey of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is WHJKJQHHFCBZKD-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H21NO4/c1-27-19-11-10-14(13-20(19)28-2)12-15-6-5-8-17-21(23(25)26)16-7-3-4-9-18(16)24-22(15)17/h3-4,7,9-13H,5-6,8H2,1-2H3,(H,25,26)/b15-12+.
What are the key properties of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 375.42 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 6533450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).