2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

C25H24FNO2 — CID 5219614

IUPAC2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCC(C)(C)C1CC(=Cc2cccc(F)c2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C25H24FNO2/c1-25(2,3)17-13-16(11-15-7-6-8-18(26)12-15)23-20(14-17)22(24(28)29)19-9-4-5-10-21(19)27-23/h4-12,17H,13-14H2,1-3H3,(H,28,29)
InChIKeyNZBSRJCVQSHRGB-UHFFFAOYSA-N
MW389.47 g/mol
LogP6.22
Rot. Bonds2

About 2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 5219614) has the molecular formula C25H24FNO2 and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID5219614
Molecular FormulaC25H24FNO2
Molecular Weight389.47 g/mol
Exact Mass389.18
IUPAC Name2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCC(C)(C)C1CC(=Cc2cccc(F)c2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C25H24FNO2/c1-25(2,3)17-13-16(11-15-7-6-8-18(26)12-15)23-20(14-17)22(24(28)29)19-9-4-5-10-21(19)27-23/h4-12,17H,13-14H2,1-3H3,(H,28,29)
InChIKeyNZBSRJCVQSHRGB-UHFFFAOYSA-N
XLogP6.22
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.47
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-fluorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4023473
(2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 92968853
(2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7435481
2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3670537
4-[(2-bromophenyl)methylidene]-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4025580
2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3434221
(4Z)-2-ethyl-4-[(3-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 92931335
2-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3875872
(2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062596
(2S,4E)-2-tert-butyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 25340015
2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 5099436
(2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98408550

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 5219614) is 2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is CC(C)(C)C1CC(=Cc2cccc(F)c2)c2nc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of 2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is NZBSRJCVQSHRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO2/c1-25(2,3)17-13-16(11-15-7-6-8-18(26)12-15)23-20(14-17)22(24(28)29)19-9-4-5-10-21(19)27-23/h4-12,17H,13-14H2,1-3H3,(H,28,29).
What are the key properties of 2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 389.47 g/mol, XLogP of 6.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 5219614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).