(2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid

C26H25NO4 — CID 7435481

IUPAC(2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCC(C)(C)[C@H]1C/C(=C/c2ccc3c(c2)OCO3)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C26H25NO4/c1-26(2,3)17-12-16(10-15-8-9-21-22(11-15)31-14-30-21)24-19(13-17)23(25(28)29)18-6-4-5-7-20(18)27-24/h4-11,17H,12-14H2,1-3H3,(H,28,29)/b16-10-/t17-/m0/s1
InChIKeyAUMBAGOVHVKCGZ-RNIVLKNTSA-N
MW415.49 g/mol
LogP5.81
Rot. Bonds2

About (2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid

(2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 7435481) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name(2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID7435481
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name(2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCC(C)(C)[C@H]1C/C(=C/c2ccc3c(c2)OCO3)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C26H25NO4/c1-26(2,3)17-12-16(10-15-8-9-21-22(11-15)31-14-30-21)24-19(13-17)23(25(28)29)18-6-4-5-7-20(18)27-24/h4-11,17H,12-14H2,1-3H3,(H,28,29)/b16-10-/t17-/m0/s1
InChIKeyAUMBAGOVHVKCGZ-RNIVLKNTSA-N
XLogP5.81
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062596
(2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 92968853
2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 5219614
(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
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 98397487
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
[2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 167765425
(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
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 7428283

Frequently Asked Questions

What is the IUPAC name of (2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of (2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 7435481) is (2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for (2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for (2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid is CC(C)(C)[C@H]1C/C(=C/c2ccc3c(c2)OCO3)c2nc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of (2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is AUMBAGOVHVKCGZ-RNIVLKNTSA-N. The full InChI is InChI=1S/C26H25NO4/c1-26(2,3)17-12-16(10-15-8-9-21-22(11-15)31-14-30-21)24-19(13-17)23(25(28)29)18-6-4-5-7-20(18)27-24/h4-11,17H,12-14H2,1-3H3,(H,28,29)/b16-10-/t17-/m0/s1.
What are the key properties of (2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid?
(2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 5.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 7435481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).