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

C29H25NO4 — CID 3958469

IUPAC4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCOc1ccc(C=C2CCCc3c2nc2ccccc2c3C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C29H25NO4/c1-33-25-15-14-20(17-26(25)34-18-19-8-3-2-4-9-19)16-21-10-7-12-23-27(29(31)32)22-11-5-6-13-24(22)30-28(21)23/h2-6,8-9,11,13-17H,7,10,12,18H2,1H3,(H,31,32)
InChIKeyLOSDQEYHKKQGPU-UHFFFAOYSA-N
MW451.52 g/mol
LogP6.40
Rot. Bonds6

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

4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 3958469) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID3958469
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Name4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCOc1ccc(C=C2CCCc3c2nc2ccccc2c3C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C29H25NO4/c1-33-25-15-14-20(17-26(25)34-18-19-8-3-2-4-9-19)16-21-10-7-12-23-27(29(31)32)22-11-5-6-13-24(22)30-28(21)23/h2-6,8-9,11,13-17H,7,10,12,18H2,1H3,(H,31,32)
InChIKeyLOSDQEYHKKQGPU-UHFFFAOYSA-N
XLogP6.40
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4E)-4-[(4-methoxy-3-propoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7946364
(4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7946361
(3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 6529094
4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4275089
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 135591214
(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946339
cyanomethyl (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6535732
4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3748703
(4E)-4-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 6524431
(4Z)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 86767876
4-[(3-methylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3377356
[2-(cyclopropylamino)-2-oxoethyl] (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6018077

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of 4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 3958469) is 4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for 4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for 4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is COc1ccc(C=C2CCCc3c2nc2ccccc2c3C(=O)O)cc1OCc1ccccc1.
What is the InChIKey of 4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is LOSDQEYHKKQGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4/c1-33-25-15-14-20(17-26(25)34-18-19-8-3-2-4-9-19)16-21-10-7-12-23-27(29(31)32)22-11-5-6-13-24(22)30-28(21)23/h2-6,8-9,11,13-17H,7,10,12,18H2,1H3,(H,31,32).
What are the key properties of 4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 3958469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).