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

C27H29NO4 — CID 4275089

IUPAC4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCCCCOc1ccc(C=C2CCCc3c2nc2ccccc2c3C(=O)O)cc1OCC
InChIInChI=1S/C27H29NO4/c1-3-5-15-32-23-14-13-18(17-24(23)31-4-2)16-19-9-8-11-21-25(27(29)30)20-10-6-7-12-22(20)28-26(19)21/h6-7,10,12-14,16-17H,3-5,8-9,11,15H2,1-2H3,(H,29,30)
InChIKeyJFEDWZXUBLTPAW-UHFFFAOYSA-N
MW431.53 g/mol
LogP6.39
Rot. Bonds8

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

4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 4275089) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID4275089
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCCCCOc1ccc(C=C2CCCc3c2nc2ccccc2c3C(=O)O)cc1OCC
InChIInChI=1S/C27H29NO4/c1-3-5-15-32-23-14-13-18(17-24(23)31-4-2)16-19-9-8-11-21-25(27(29)30)20-10-6-7-12-22(20)28-26(19)21/h6-7,10,12-14,16-17H,3-5,8-9,11,15H2,1-2H3,(H,29,30)
InChIKeyJFEDWZXUBLTPAW-UHFFFAOYSA-N
XLogP6.39
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-butoxy-3-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946339
(4E)-4-[(2-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7946315
4-[(2-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3533177
(4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7946361
(4Z)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 86767876
4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3748703
4-[(3-methylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3377356
(4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 6245839
(4E)-4-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 6524431
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 135591214
(3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 6529094

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of 4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 4275089) is 4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for 4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for 4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is CCCCOc1ccc(C=C2CCCc3c2nc2ccccc2c3C(=O)O)cc1OCC.
What is the InChIKey of 4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is JFEDWZXUBLTPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-3-5-15-32-23-14-13-18(17-24(23)31-4-2)16-19-9-8-11-21-25(27(29)30)20-10-6-7-12-22(20)28-26(19)21/h6-7,10,12-14,16-17H,3-5,8-9,11,15H2,1-2H3,(H,29,30).
What are the key properties of 4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 431.53 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 4275089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).