[2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C37H39ClN2O3 — CID 98408584

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(Cl)cc2)C[C@H](C(C)(C)C)C3)cc1
InChIInChI=1S/C37H39ClN2O3/c1-36(2,3)25-13-17-28(18-14-25)39-32(41)22-43-35(42)33-29-9-7-8-10-31(29)40-34-24(19-23-11-15-27(38)16-12-23)20-26(21-30(33)34)37(4,5)6/h7-19,26H,20-22H2,1-6H3,(H,39,41)/b24-19-/t26-/m0/s1
InChIKeyZUEYRXWYZYNSRN-ZPTMLVIZSA-N
MW595.18 g/mol
LogP9.13
Rot. Bonds5

About [2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

[2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 98408584) has the molecular formula C37H39ClN2O3 and a molecular weight of 595.18 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID98408584
Molecular FormulaC37H39ClN2O3
Molecular Weight595.18 g/mol
Exact Mass594.26
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(Cl)cc2)C[C@H](C(C)(C)C)C3)cc1
InChIInChI=1S/C37H39ClN2O3/c1-36(2,3)25-13-17-28(18-14-25)39-32(41)22-43-35(42)33-29-9-7-8-10-31(29)40-34-24(19-23-11-15-27(38)16-12-23)20-26(21-30(33)34)37(4,5)6/h7-19,26H,20-22H2,1-6H3,(H,39,41)/b24-19-/t26-/m0/s1
InChIKeyZUEYRXWYZYNSRN-ZPTMLVIZSA-N
XLogP9.13
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.18
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98408550
(2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 92968853
cyanomethyl 2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5040439
phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4988283
[2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3880463
[2-(ethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213342
[2-(carbamoylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213343
[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
phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 3929787
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 41167109
[2-(butan-2-ylamino)-2-oxoethyl] 2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4002350
[2-(4-chloroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2463707

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 98408584) is [2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is CC(C)(C)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(Cl)cc2)C[C@H](C(C)(C)C)C3)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is ZUEYRXWYZYNSRN-ZPTMLVIZSA-N. The full InChI is InChI=1S/C37H39ClN2O3/c1-36(2,3)25-13-17-28(18-14-25)39-32(41)22-43-35(42)33-29-9-7-8-10-31(29)40-34-24(19-23-11-15-27(38)16-12-23)20-26(21-30(33)34)37(4,5)6/h7-19,26H,20-22H2,1-6H3,(H,39,41)/b24-19-/t26-/m0/s1.
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
[2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 595.18 g/mol, XLogP of 9.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 98408584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).