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

C32H31NO3 — CID 3434221

IUPAC2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCC(C)(C)C1CC(=Cc2ccc(OCc3ccccc3)cc2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C32H31NO3/c1-32(2,3)24-18-23(17-21-13-15-25(16-14-21)36-20-22-9-5-4-6-10-22)30-27(19-24)29(31(34)35)26-11-7-8-12-28(26)33-30/h4-17,24H,18-20H2,1-3H3,(H,34,35)
InChIKeyZIYVSDLFMYLFSS-UHFFFAOYSA-N
MW477.60 g/mol
LogP7.66
Rot. Bonds5

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

2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 3434221) has the molecular formula C32H31NO3 and a molecular weight of 477.60 g/mol. Its IUPAC name is 2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID3434221
Molecular FormulaC32H31NO3
Molecular Weight477.60 g/mol
Exact Mass477.23
IUPAC Name2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCC(C)(C)C1CC(=Cc2ccc(OCc3ccccc3)cc2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C32H31NO3/c1-32(2,3)24-18-23(17-21-13-15-25(16-14-21)36-20-22-9-5-4-6-10-22)30-27(19-24)29(31(34)35)26-11-7-8-12-28(26)33-30/h4-17,24H,18-20H2,1-3H3,(H,34,35)
InChIKeyZIYVSDLFMYLFSS-UHFFFAOYSA-N
XLogP7.66
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7435481
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98409156
(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-[[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
(4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8866776
[2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6038975
phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 3929787
4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 3586638
(6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 71953583
(4E)-4-[[4-(3,4-dichlorophenyl)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 171480887
(3,3-dimethyl-2-oxobutyl) (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7198861

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 3434221) is 2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is CC(C)(C)C1CC(=Cc2ccc(OCc3ccccc3)cc2)c2nc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of 2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is ZIYVSDLFMYLFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO3/c1-32(2,3)24-18-23(17-21-13-15-25(16-14-21)36-20-22-9-5-4-6-10-22)30-27(19-24)29(31(34)35)26-11-7-8-12-28(26)33-30/h4-17,24H,18-20H2,1-3H3,(H,34,35).
What are the key properties of 2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 477.60 g/mol, XLogP of 7.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 3434221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).