(2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate

C26H24NO4- — CID 7062596

IUPAC(2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
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)/p-1/b16-10+/t17-/m0/s1
InChIKeyAUMBAGOVHVKCGZ-KGZWWPETSA-M
MW414.48 g/mol
LogP4.48
Rot. Bonds2

About (2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate

(2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 7062596) has the molecular formula C26H24NO4- and a molecular weight of 414.48 g/mol. Its IUPAC name is (2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name(2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID7062596
Molecular FormulaC26H24NO4-
Molecular Weight414.48 g/mol
Exact Mass414.17
IUPAC Name(2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
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)/p-1/b16-10+/t17-/m0/s1
InChIKeyAUMBAGOVHVKCGZ-KGZWWPETSA-M
XLogP4.48
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 7428283
(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
(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
[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
2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3670537
(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062766
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
cyanomethyl 2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5040439

Frequently Asked Questions

What is the IUPAC name of (2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of (2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 7062596) is (2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for (2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for (2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate is CC(C)(C)[C@H]1C/C(=C\c2ccc3c(c2)OCO3)c2nc3ccccc3c(C(=O)[O-])c2C1.
What is the InChIKey of (2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is AUMBAGOVHVKCGZ-KGZWWPETSA-M. 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)/p-1/b16-10+/t17-/m0/s1.
What are the key properties of (2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate?
(2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 7062596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).