[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate

C33H20Cl2N2O5 — CID 4079372

IUPAC[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
SMILESCC(OC(=O)c1cc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc2ccc(Cl)cc12)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H20Cl2N2O5/c1-18(30(38)20-6-10-21(34)11-7-20)42-33(41)27-17-29(36-28-15-12-22(35)16-26(27)28)19-8-13-23(14-9-19)37-31(39)24-4-2-3-5-25(24)32(37)40/h2-18H,1H3
InChIKeyFVANUKZESSCREN-UHFFFAOYSA-N
MW595.44 g/mol
LogP7.44
Rot. Bonds6

About [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4079372) has the molecular formula C33H20Cl2N2O5 and a molecular weight of 595.44 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
PubChem CID4079372
Molecular FormulaC33H20Cl2N2O5
Molecular Weight595.44 g/mol
Exact Mass594.07
IUPAC Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
SMILESCC(OC(=O)c1cc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc2ccc(Cl)cc12)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H20Cl2N2O5/c1-18(30(38)20-6-10-21(34)11-7-20)42-33(41)27-17-29(36-28-15-12-22(35)16-26(27)28)19-8-13-23(14-9-19)37-31(39)24-4-2-3-5-25(24)32(37)40/h2-18H,1H3
InChIKeyFVANUKZESSCREN-UHFFFAOYSA-N
XLogP7.44
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.44
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1-oxo-1-phenylpentan-2-yl) 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3268232
(1-oxo-1-phenylpropan-2-yl) 6-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3435095
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 5065634
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009914
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3836640
[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4549346
(1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3583187
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 5160619
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1217833
[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 5175641
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98214313
(1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3488245

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 4079372) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate is CC(OC(=O)c1cc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc2ccc(Cl)cc12)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate?
The InChIKey is FVANUKZESSCREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20Cl2N2O5/c1-18(30(38)20-6-10-21(34)11-7-20)42-33(41)27-17-29(36-28-15-12-22(35)16-26(27)28)19-8-13-23(14-9-19)37-31(39)24-4-2-3-5-25(24)32(37)40/h2-18H,1H3.
What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate?
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 595.44 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4079372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).