(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

C22H18ClNO4 — CID 135591214

IUPAC(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCOc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc(Cl)c1O
InChIInChI=1S/C22H18ClNO4/c1-28-18-11-12(10-16(23)21(18)25)9-13-5-4-7-15-19(22(26)27)14-6-2-3-8-17(14)24-20(13)15/h2-3,6,8-11,25H,4-5,7H2,1H3,(H,26,27)/b13-9+
InChIKeyBVBPRGNUPNRKEN-UKTHLTGXSA-N
MW395.84 g/mol
LogP5.18
Rot. Bonds3

About (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 135591214) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID135591214
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Name(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCOc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc(Cl)c1O
InChIInChI=1S/C22H18ClNO4/c1-28-18-11-12(10-16(23)21(18)25)9-13-5-4-7-15-19(22(26)27)14-6-2-3-8-17(14)24-20(13)15/h2-3,6,8-11,25H,4-5,7H2,1H3,(H,26,27)/b13-9+
InChIKeyBVBPRGNUPNRKEN-UKTHLTGXSA-N
XLogP5.18
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.84
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid with MolForge

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Related Compounds

(4Z)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 86767876
4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3958469
(4E)-4-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 6524431
(4E)-4-[(4-methoxy-3-propoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7946364
(4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 6245839
4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3748703
(4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7946361
3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 5009990
(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 75409701
(2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5157938
4-[(3-methylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3377356
[2-(dimethylamino)-2-oxoethyl] (4E)-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 16538021

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 135591214) is (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc(Cl)c1O.
What is the InChIKey of (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is BVBPRGNUPNRKEN-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H18ClNO4/c1-28-18-11-12(10-16(23)21(18)25)9-13-5-4-7-15-19(22(26)27)14-6-2-3-8-17(14)24-20(13)15/h2-3,6,8-11,25H,4-5,7H2,1H3,(H,26,27)/b13-9+.
What are the key properties of (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 395.84 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 135591214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).