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

C33H31ClN2O3 — CID 98408550

IUPAC(2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC(C)(C)[C@H]1C/C(=C/c2cccc(Cl)c2)c2nc3ccccc3c(C(=O)OCC(=O)Nc3ccccc3)c2C1
InChIInChI=1S/C33H31ClN2O3/c1-33(2,3)23-18-22(16-21-10-9-11-24(34)17-21)31-27(19-23)30(26-14-7-8-15-28(26)36-31)32(38)39-20-29(37)35-25-12-5-4-6-13-25/h4-17,23H,18-20H2,1-3H3,(H,35,37)/b22-16-/t23-/m0/s1
InChIKeyUAJOVOHBWZEIOO-AEUZFIIDSA-N
MW539.08 g/mol
LogP7.83
Rot. Bonds5

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

(2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 98408550) has the molecular formula C33H31ClN2O3 and a molecular weight of 539.08 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID98408550
Molecular FormulaC33H31ClN2O3
Molecular Weight539.08 g/mol
Exact Mass538.20
IUPAC Name(2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC(C)(C)[C@H]1C/C(=C/c2cccc(Cl)c2)c2nc3ccccc3c(C(=O)OCC(=O)Nc3ccccc3)c2C1
InChIInChI=1S/C33H31ClN2O3/c1-33(2,3)23-18-22(16-21-10-9-11-24(34)17-21)31-27(19-23)30(26-14-7-8-15-28(26)36-31)32(38)39-20-29(37)35-25-12-5-4-6-13-25/h4-17,23H,18-20H2,1-3H3,(H,35,37)/b22-16-/t23-/m0/s1
InChIKeyUAJOVOHBWZEIOO-AEUZFIIDSA-N
XLogP7.83
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98408584
(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
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
cyanomethyl 2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5040439
[2-(butan-2-ylamino)-2-oxoethyl] 2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4002350
(3,3-dimethyl-2-oxobutyl) (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7198861
(3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 5175008
[2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6038975
[(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

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 98408550) is (2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is CC(C)(C)[C@H]1C/C(=C/c2cccc(Cl)c2)c2nc3ccccc3c(C(=O)OCC(=O)Nc3ccccc3)c2C1.
What is the InChIKey of (2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is UAJOVOHBWZEIOO-AEUZFIIDSA-N. The full InChI is InChI=1S/C33H31ClN2O3/c1-33(2,3)23-18-22(16-21-10-9-11-24(34)17-21)31-27(19-23)30(26-14-7-8-15-28(26)36-31)32(38)39-20-29(37)35-25-12-5-4-6-13-25/h4-17,23H,18-20H2,1-3H3,(H,35,37)/b22-16-/t23-/m0/s1.
What are the key properties of (2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
(2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 539.08 g/mol, XLogP of 7.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 98408550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).