(1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate

C33H27NO5S — CID 5058968

IUPAC(1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCCCC(OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc(C)cc3)cc1)C2=O)C(=O)c1ccccc1
InChIInChI=1S/C33H27NO5S/c1-3-7-29(30(35)22-8-5-4-6-9-22)39-33(38)23-12-19-27-28(20-23)32(37)34(31(27)36)24-13-17-26(18-14-24)40-25-15-10-21(2)11-16-25/h4-6,8-20,29H,3,7H2,1-2H3
InChIKeyUFBLBLSLOFCOGM-UHFFFAOYSA-N
MW549.65 g/mol
LogP7.16
Rot. Bonds9

About (1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate

(1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 5058968) has the molecular formula C33H27NO5S and a molecular weight of 549.65 g/mol. Its IUPAC name is (1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID5058968
Molecular FormulaC33H27NO5S
Molecular Weight549.65 g/mol
Exact Mass549.16
IUPAC Name(1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCCCC(OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc(C)cc3)cc1)C2=O)C(=O)c1ccccc1
InChIInChI=1S/C33H27NO5S/c1-3-7-29(30(35)22-8-5-4-6-9-22)39-33(38)23-12-19-27-28(20-23)32(37)34(31(27)36)24-13-17-26(18-14-24)40-25-15-10-21(2)11-16-25/h4-6,8-20,29H,3,7H2,1-2H3
InChIKeyUFBLBLSLOFCOGM-UHFFFAOYSA-N
XLogP7.16
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 57.16
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-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 4092095
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009909
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3143241
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3396516
[1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
CID 5062804
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126184956
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009914
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2898820
(1-oxo-1-phenylpentan-2-yl) 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3268232
[2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 4557902
ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 17361192
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate (CID 5058968) is (1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate is CCCC(OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc(C)cc3)cc1)C2=O)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UFBLBLSLOFCOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO5S/c1-3-7-29(30(35)22-8-5-4-6-9-22)39-33(38)23-12-19-27-28(20-23)32(37)34(31(27)36)24-13-17-26(18-14-24)40-25-15-10-21(2)11-16-25/h4-6,8-20,29H,3,7H2,1-2H3.
What are the key properties of (1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?
(1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 549.65 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 5058968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).