[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate

C23H20ClNO3 — CID 7298389

IUPAC[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClNO3/c1-14(22(26)15-10-12-16(24)13-11-15)28-23(27)21-17-6-2-4-8-19(17)25-20-9-5-3-7-18(20)21/h2,4,6,8,10-14H,3,5,7,9H2,1H3/t14-/m0/s1
InChIKeyVALICHUNZRPDOA-AWEZNQCLSA-N
MW393.87 g/mol
LogP5.20
Rot. Bonds4

About [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 7298389) has the molecular formula C23H20ClNO3 and a molecular weight of 393.87 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID7298389
Molecular FormulaC23H20ClNO3
Molecular Weight393.87 g/mol
Exact Mass393.11
IUPAC Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClNO3/c1-14(22(26)15-10-12-16(24)13-11-15)28-23(27)21-17-6-2-4-8-19(17)25-20-9-5-3-7-18(20)21/h2,4,6,8,10-14H,3,5,7,9H2,1H3/t14-/m0/s1
InChIKeyVALICHUNZRPDOA-AWEZNQCLSA-N
XLogP5.20
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 5295168
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7223517
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7889989
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839828
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 40764255
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 40764253
[(2R)-1-anilino-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2627743
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2622370
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2626969
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 51909572
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 55316986
[(1R)-1-cyanoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7440202

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate (CID 7298389) is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate is C[C@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is VALICHUNZRPDOA-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20ClNO3/c1-14(22(26)15-10-12-16(24)13-11-15)28-23(27)21-17-6-2-4-8-19(17)25-20-9-5-3-7-18(20)21/h2,4,6,8,10-14H,3,5,7,9H2,1H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 393.87 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 7298389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).