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

C25H24ClNO2 — CID 92968853

IUPAC(2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCC(C)(C)[C@@H]1C/C(=C/c2ccc(Cl)cc2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C25H24ClNO2/c1-25(2,3)17-13-16(12-15-8-10-18(26)11-9-15)23-20(14-17)22(24(28)29)19-6-4-5-7-21(19)27-23/h4-12,17H,13-14H2,1-3H3,(H,28,29)/b16-12-/t17-/m1/s1
InChIKeyUGFOTXAVNSQNBM-TXQCQQFXSA-N
MW405.93 g/mol
LogP6.74
Rot. Bonds2

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

(2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 92968853) has the molecular formula C25H24ClNO2 and a molecular weight of 405.93 g/mol. Its IUPAC name is (2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name(2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID92968853
Molecular FormulaC25H24ClNO2
Molecular Weight405.93 g/mol
Exact Mass405.15
IUPAC Name(2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCC(C)(C)[C@@H]1C/C(=C/c2ccc(Cl)cc2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C25H24ClNO2/c1-25(2,3)17-13-16(12-15-8-10-18(26)11-9-15)23-20(14-17)22(24(28)29)19-6-4-5-7-21(19)27-23/h4-12,17H,13-14H2,1-3H3,(H,28,29)/b16-12-/t17-/m1/s1
InChIKeyUGFOTXAVNSQNBM-TXQCQQFXSA-N
XLogP6.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid with MolForge

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Related Compounds

2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3670537
2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3434221
2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 5219614
(2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7435481
4-[(2-bromophenyl)methylidene]-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4025580
2-tert-butyl-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 5099436
[2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98408584
(2S,4E)-2-tert-butyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 25340015
(4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 6245839
2-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3875872
cyanomethyl 2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5040439
(2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062596

Frequently Asked Questions

What is the IUPAC name of (2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of (2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 92968853) is (2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for (2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for (2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is CC(C)(C)[C@@H]1C/C(=C/c2ccc(Cl)cc2)c2nc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of (2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is UGFOTXAVNSQNBM-TXQCQQFXSA-N. The full InChI is InChI=1S/C25H24ClNO2/c1-25(2,3)17-13-16(12-15-8-10-18(26)11-9-15)23-20(14-17)22(24(28)29)19-6-4-5-7-21(19)27-23/h4-12,17H,13-14H2,1-3H3,(H,28,29)/b16-12-/t17-/m1/s1.
What are the key properties of (2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
(2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 405.93 g/mol, XLogP of 6.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 92968853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).